GENERAL INFO

Title: 10-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256539
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: -362.373032698 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.373032698 Eh

Energy Value Units
HF -362.3730327 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.373032698 Eh
Zero-point correction 0.121892 Eh
Thermal correction to Energy 0.128699 Eh
Thermal correction to Enthalpy 0.129643 Eh
Thermal correction to Gibbs Free Energy 0.090943 Eh
Sum of electronic and zero-point Energies -362.251140 Eh
Sum of electronic and thermal Energies -362.244334 Eh
Sum of electronic and thermal Enthalpies -362.243390 Eh
Sum of electronic and thermal Free Energies -362.282090 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -362.373032698 Eh

Energy Value Units
HF -362.3730327 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2879 -0.7492 -0.6249 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1169 -40.6018 -50.4756 0.6862 3.2966 -2.3176

JOB |

Energies

Energy Value Units
SCF Done: -362.373032698 Eh

Energy Value Units
HF -362.3730327 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2879 -0.7492 -0.6249 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1169 -40.6018 -50.4756 0.6862 3.2966 -2.3176

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