GENERAL INFO

Title: 000019317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -628.990283630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7471 0.5117 -3.2514 4.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8253 -59.5139 -88.0519 -5.9622 10.9177 -0.7886

JOB |

Energies

Energy Value Units
SCF Done: -628.990316399 Eh
Zero-point correction 0.174564 Eh
Thermal correction to Energy 0.186120 Eh
Thermal correction to Enthalpy 0.187064 Eh
Thermal correction to Gibbs Free Energy 0.136887 Eh
Sum of electronic and zero-point Energies -628.815753 Eh
Sum of electronic and thermal Energies -628.804197 Eh
Sum of electronic and thermal Enthalpies -628.803252 Eh
Sum of electronic and thermal Free Energies -628.853429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8876 -0.4418 -3.1377 4.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9781 -60.3026 -86.1280 -6.4193 -11.0157 2.1376

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