GENERAL INFO

Title: DIPEA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320151
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C9H21N
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -409.670119330 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1195 0.2981 -0.3616 0.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5684 -66.9182 -68.7361 -0.0212 -0.3063 1.7625

JOB |

Energies

Energy Value Units
SCF Done: -409.670119330 Eh

Energy Value Units
HF -409.6701193 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1195 0.2981 -0.3616 0.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5684 -66.9182 -68.7361 -0.0212 -0.3063 1.7625

JOB |

Energies

Energy Value Units
SCF Done: -409.670119330 Eh
Zero-point correction 0.286198 Eh
Thermal correction to Energy 0.299280 Eh
Thermal correction to Enthalpy 0.300224 Eh
Thermal correction to Gibbs Free Energy 0.248880 Eh
Sum of electronic and zero-point Energies -409.383921 Eh
Sum of electronic and thermal Energies -409.370840 Eh
Sum of electronic and thermal Enthalpies -409.369896 Eh
Sum of electronic and thermal Free Energies -409.421239 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1195 0.2981 -0.3616 0.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5684 -66.9182 -68.7361 -0.0212 -0.3063 1.7625

JOB |

Energies

Energy Value Units
SCF Done: -409.670119330 Eh

Energy Value Units
HF -409.6701193 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -409.670119330 Eh

Energy Value Units
HF -409.6701193 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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