GENERAL INFO

Title: 000093232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59419
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: -551.568292961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4520 1.4400 0.0010 6.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1075 -62.8641 -70.6078 -1.1330 -0.0049 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -551.568287328 Eh
Zero-point correction 0.139527 Eh
Thermal correction to Energy 0.148659 Eh
Thermal correction to Enthalpy 0.149603 Eh
Thermal correction to Gibbs Free Energy 0.104665 Eh
Sum of electronic and zero-point Energies -551.428760 Eh
Sum of electronic and thermal Energies -551.419629 Eh
Sum of electronic and thermal Enthalpies -551.418684 Eh
Sum of electronic and thermal Free Energies -551.463622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4601 1.4029 -0.0010 6.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4433 -62.8553 -70.6077 0.9860 -0.0047 0.0012

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