GENERAL INFO

Title: 000165015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104015
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: -949.835992660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6100 -1.0585 3.4878 7.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0949 -112.2359 -113.3603 27.5731 -14.0070 -5.1853

JOB |

Energies

Energy Value Units
SCF Done: -949.835963353 Eh
Zero-point correction 0.236384 Eh
Thermal correction to Energy 0.254104 Eh
Thermal correction to Enthalpy 0.255048 Eh
Thermal correction to Gibbs Free Energy 0.187628 Eh
Sum of electronic and zero-point Energies -949.599579 Eh
Sum of electronic and thermal Energies -949.581859 Eh
Sum of electronic and thermal Enthalpies -949.580915 Eh
Sum of electronic and thermal Free Energies -949.648336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6985 -1.2007 3.2662 7.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2439 -112.9942 -114.6268 29.6134 -12.0512 -4.0746

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