GENERAL INFO

Title: 000022845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -743.314804543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6216 -6.2140 -3.4913 7.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1920 -102.9675 -98.8215 5.0878 -15.0724 3.4649

JOB |

Energies

Energy Value Units
SCF Done: -743.314803253 Eh
Zero-point correction 0.202049 Eh
Thermal correction to Energy 0.217786 Eh
Thermal correction to Enthalpy 0.218730 Eh
Thermal correction to Gibbs Free Energy 0.156285 Eh
Sum of electronic and zero-point Energies -743.112754 Eh
Sum of electronic and thermal Energies -743.097017 Eh
Sum of electronic and thermal Enthalpies -743.096073 Eh
Sum of electronic and thermal Free Energies -743.158518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6627 -6.6330 -1.5326 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0466 -100.8347 -103.2434 4.8004 -14.2326 2.8756

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