GENERAL INFO

Title: 000065073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -551.649523382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6184 1.5603 -0.0001 3.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7404 -68.8302 -70.2392 10.3201 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -551.649523370 Eh
Zero-point correction 0.139767 Eh
Thermal correction to Energy 0.149121 Eh
Thermal correction to Enthalpy 0.150065 Eh
Thermal correction to Gibbs Free Energy 0.104340 Eh
Sum of electronic and zero-point Energies -551.509756 Eh
Sum of electronic and thermal Energies -551.500402 Eh
Sum of electronic and thermal Enthalpies -551.499458 Eh
Sum of electronic and thermal Free Energies -551.545183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6162 1.5639 0.0001 3.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3309 -68.8044 -70.2392 -10.1549 0.0001 0.0008

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