GENERAL INFO

Title: 000070641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46898
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: -551.612651501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6818 2.9097 -0.0001 6.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4469 -65.6924 -70.3159 3.4383 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -551.612651407 Eh
Zero-point correction 0.138814 Eh
Thermal correction to Energy 0.148289 Eh
Thermal correction to Enthalpy 0.149233 Eh
Thermal correction to Gibbs Free Energy 0.103209 Eh
Sum of electronic and zero-point Energies -551.473838 Eh
Sum of electronic and thermal Energies -551.464362 Eh
Sum of electronic and thermal Enthalpies -551.463418 Eh
Sum of electronic and thermal Free Energies -551.509443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6804 -2.9125 0.0001 6.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8198 -65.7662 -70.3159 -3.3548 0.0000 -0.0004

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