GENERAL INFO

Title: 000020278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 3
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: -742.083062336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7267 -4.9936 0.0004 6.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5273 -84.5351 -86.8492 -17.3098 0.0034 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -742.083060515 Eh
Zero-point correction 0.182699 Eh
Thermal correction to Energy 0.194939 Eh
Thermal correction to Enthalpy 0.195883 Eh
Thermal correction to Gibbs Free Energy 0.143431 Eh
Sum of electronic and zero-point Energies -741.900362 Eh
Sum of electronic and thermal Energies -741.888121 Eh
Sum of electronic and thermal Enthalpies -741.887177 Eh
Sum of electronic and thermal Free Energies -741.939630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7604 4.9683 -0.0016 6.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3132 -84.4095 -86.8491 16.9114 -0.0079 0.0065

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