GENERAL INFO

Title: 000016475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 4
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: -949.987265339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6590 0.0000 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3157 -92.6789 -119.0430 0.0000 5.6421 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -949.987264529 Eh
Zero-point correction 0.239534 Eh
Thermal correction to Energy 0.256771 Eh
Thermal correction to Enthalpy 0.257715 Eh
Thermal correction to Gibbs Free Energy 0.194201 Eh
Sum of electronic and zero-point Energies -949.747731 Eh
Sum of electronic and thermal Energies -949.730494 Eh
Sum of electronic and thermal Enthalpies -949.729549 Eh
Sum of electronic and thermal Free Energies -949.793064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6591 0.0000 2.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1729 -92.2809 -119.1862 0.0000 -5.4634 0.0000

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