GENERAL INFO

Title: 000012143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 1
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: -400.342255868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7661 -0.0635 0.0004 0.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3128 -46.0815 -56.9197 -3.5840 0.0018 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -400.342255831 Eh
Zero-point correction 0.123139 Eh
Thermal correction to Energy 0.130938 Eh
Thermal correction to Enthalpy 0.131882 Eh
Thermal correction to Gibbs Free Energy 0.090586 Eh
Sum of electronic and zero-point Energies -400.219117 Eh
Sum of electronic and thermal Energies -400.211318 Eh
Sum of electronic and thermal Enthalpies -400.210374 Eh
Sum of electronic and thermal Free Energies -400.251670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 0.0628 0.0004 0.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1468 -46.0751 -56.9197 -3.5801 -0.0018 0.0009

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