GENERAL INFO

Title: 000122157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -593.424075596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8569 -1.7084 0.5294 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7720 -62.8898 -80.8676 -7.6248 2.1913 1.6692

JOB |

Energies

Energy Value Units
SCF Done: -593.424083252 Eh
Zero-point correction 0.211025 Eh
Thermal correction to Energy 0.222779 Eh
Thermal correction to Enthalpy 0.223723 Eh
Thermal correction to Gibbs Free Energy 0.172839 Eh
Sum of electronic and zero-point Energies -593.213058 Eh
Sum of electronic and thermal Energies -593.201304 Eh
Sum of electronic and thermal Enthalpies -593.200360 Eh
Sum of electronic and thermal Free Energies -593.251245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2843 -1.6141 0.5479 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5383 -63.2551 -80.8943 -6.7754 1.9833 1.6595

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