GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323623
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C11H13NO
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: -556.107542674 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -556.107542674 Eh

Energy Value Units
HF -556.1075427 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9375 -4.0067 1.5009 4.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8606 -79.1736 -80.0842 -0.1396 1.0928 4.4051

JOB |

Energies

Energy Value Units
SCF Done: -556.107542674 Eh
Zero-point correction 0.218816 Eh
Thermal correction to Energy 0.229797 Eh
Thermal correction to Enthalpy 0.230741 Eh
Thermal correction to Gibbs Free Energy 0.181697 Eh
Sum of electronic and zero-point Energies -555.888727 Eh
Sum of electronic and thermal Energies -555.877746 Eh
Sum of electronic and thermal Enthalpies -555.876802 Eh
Sum of electronic and thermal Free Energies -555.925846 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9376 -4.0067 1.5009 4.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8606 -79.1736 -80.0842 -0.1396 1.0928 4.4051

JOB |

Energies

Energy Value Units
SCF Done: -556.107542674 Eh

Energy Value Units
HF -556.1075427 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -556.107542674 Eh

Energy Value Units
HF -556.1075427 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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