GENERAL INFO

Title: 000017272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -668.185661785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -2.7914 1.9501 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5246 -82.4005 -89.7283 10.5677 -5.4447 -1.3597

JOB |

Energies

Energy Value Units
SCF Done: -668.185676864 Eh
Zero-point correction 0.200591 Eh
Thermal correction to Energy 0.213639 Eh
Thermal correction to Enthalpy 0.214584 Eh
Thermal correction to Gibbs Free Energy 0.160763 Eh
Sum of electronic and zero-point Energies -667.985085 Eh
Sum of electronic and thermal Energies -667.972037 Eh
Sum of electronic and thermal Enthalpies -667.971093 Eh
Sum of electronic and thermal Free Energies -668.024914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5433 -2.7429 2.0184 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3234 -82.4451 -89.7665 9.9669 -5.3498 -1.4677

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