GENERAL INFO

Title: 000009213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -629.898221538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4907 -1.2530 1.4470 2.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2053 -79.9331 -92.0951 -3.5286 0.4684 1.0581

JOB |

Energies

Energy Value Units
SCF Done: -629.898224505 Eh
Zero-point correction 0.181646 Eh
Thermal correction to Energy 0.192397 Eh
Thermal correction to Enthalpy 0.193341 Eh
Thermal correction to Gibbs Free Energy 0.144773 Eh
Sum of electronic and zero-point Energies -629.716578 Eh
Sum of electronic and thermal Energies -629.705827 Eh
Sum of electronic and thermal Enthalpies -629.704883 Eh
Sum of electronic and thermal Free Energies -629.753452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4797 -1.1829 -1.5158 2.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1900 -79.9505 -92.3400 3.4997 0.6349 -0.5517

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