GENERAL INFO

Title: 000016358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10732
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: -551.664426731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2019 4.4332 -0.0002 6.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5125 -64.5020 -70.1587 7.8375 0.0008 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -551.664423881 Eh
Zero-point correction 0.140119 Eh
Thermal correction to Energy 0.149837 Eh
Thermal correction to Enthalpy 0.150782 Eh
Thermal correction to Gibbs Free Energy 0.105128 Eh
Sum of electronic and zero-point Energies -551.524305 Eh
Sum of electronic and thermal Energies -551.514586 Eh
Sum of electronic and thermal Enthalpies -551.513642 Eh
Sum of electronic and thermal Free Energies -551.559296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8892 -4.7760 0.0002 6.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9002 -66.0986 -70.1586 -8.4465 -0.0005 -0.0013

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