GENERAL INFO

Title: 000286375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
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: -874.635039630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8121 -2.6195 0.5409 6.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7405 -104.0553 -110.1802 -7.7113 2.4489 5.0617

JOB |

Energies

Energy Value Units
SCF Done: -874.635005201 Eh
Zero-point correction 0.231822 Eh
Thermal correction to Energy 0.248192 Eh
Thermal correction to Enthalpy 0.249136 Eh
Thermal correction to Gibbs Free Energy 0.187651 Eh
Sum of electronic and zero-point Energies -874.403183 Eh
Sum of electronic and thermal Energies -874.386813 Eh
Sum of electronic and thermal Enthalpies -874.385869 Eh
Sum of electronic and thermal Free Energies -874.447354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8883 -2.3961 0.7268 6.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3888 -102.0721 -111.1942 -6.8990 3.6932 3.2860

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