GENERAL INFO

Title: 000081435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -475.472660793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5055 -1.7494 0.2552 5.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2644 -47.1299 -59.4777 4.1162 0.2547 -0.6551

JOB |

Energies

Energy Value Units
SCF Done: -475.472673654 Eh
Zero-point correction 0.125705 Eh
Thermal correction to Energy 0.134930 Eh
Thermal correction to Enthalpy 0.135874 Eh
Thermal correction to Gibbs Free Energy 0.091524 Eh
Sum of electronic and zero-point Energies -475.346969 Eh
Sum of electronic and thermal Energies -475.337744 Eh
Sum of electronic and thermal Enthalpies -475.336800 Eh
Sum of electronic and thermal Free Energies -475.381150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2770 -2.3646 0.0025 5.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2746 -46.5538 -59.4960 1.1482 0.0093 0.0031

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