GENERAL INFO

Title: 000020376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -593.074746311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6494 2.5462 -0.9068 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9709 -83.7644 -80.5704 9.9638 -2.8873 -3.9322

JOB |

Energies

Energy Value Units
SCF Done: -593.074773492 Eh
Zero-point correction 0.198388 Eh
Thermal correction to Energy 0.210078 Eh
Thermal correction to Enthalpy 0.211022 Eh
Thermal correction to Gibbs Free Energy 0.160410 Eh
Sum of electronic and zero-point Energies -592.876386 Eh
Sum of electronic and thermal Energies -592.864695 Eh
Sum of electronic and thermal Enthalpies -592.863751 Eh
Sum of electronic and thermal Free Energies -592.914364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 -2.6522 0.6686 3.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7476 -78.3736 -85.3591 10.0663 -2.8530 2.9891

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