GENERAL INFO

Title: ts-910-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256524
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7NO
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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: -362.280648444 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.286490983 Eh

Energy Value Units
HF -362.286491 Eh

Spin

S^2

S**2 before annihilation = 0.6652

JOB |

Energies

Energy Value Units
SCF Done: -362.286490983 Eh
Zero-point correction 0.111629 Eh
Thermal correction to Energy 0.118460 Eh
Thermal correction to Enthalpy 0.119404 Eh
Thermal correction to Gibbs Free Energy 0.080483 Eh
Sum of electronic and zero-point Energies -362.174862 Eh
Sum of electronic and thermal Energies -362.168031 Eh
Sum of electronic and thermal Enthalpies -362.167087 Eh
Sum of electronic and thermal Free Energies -362.206008 Eh

Spin

S^2

S**2 before annihilation = 0.6652

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -362.286490983 Eh

Energy Value Units
HF -362.286491 Eh

Spin

S^2

S**2 before annihilation = 0.6652

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9423 -0.0979 -0.1740 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6076 -43.3067 -49.4828 2.5446 -0.2117 2.4142

JOB |

Energies

Energy Value Units
SCF Done: -362.286490983 Eh

Energy Value Units
HF -362.286491 Eh

Spin

S^2

S**2 before annihilation = 0.6652

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9423 -0.0979 -0.1740 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6076 -43.3067 -49.4828 2.5446 -0.2117 2.4142

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