GENERAL INFO

Title: 000148790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -874.692584264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5591 2.4593 -2.8601 7.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4710 -102.8009 -110.3837 -27.5986 5.1064 -2.9344

JOB |

Energies

Energy Value Units
SCF Done: -874.692567207 Eh
Zero-point correction 0.231120 Eh
Thermal correction to Energy 0.248181 Eh
Thermal correction to Enthalpy 0.249125 Eh
Thermal correction to Gibbs Free Energy 0.183556 Eh
Sum of electronic and zero-point Energies -874.461447 Eh
Sum of electronic and thermal Energies -874.444387 Eh
Sum of electronic and thermal Enthalpies -874.443442 Eh
Sum of electronic and thermal Free Energies -874.509011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6720 -1.9643 2.9794 7.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7594 -105.3984 -110.0190 28.3991 -7.9196 -2.8886

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