GENERAL INFO

Title: 000115040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -911.766530780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9509 3.5590 1.8560 8.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3231 -93.8230 -117.2587 -10.0779 1.0661 3.9325

JOB |

Energies

Energy Value Units
SCF Done: -911.766533731 Eh
Zero-point correction 0.227005 Eh
Thermal correction to Energy 0.243683 Eh
Thermal correction to Enthalpy 0.244628 Eh
Thermal correction to Gibbs Free Energy 0.180064 Eh
Sum of electronic and zero-point Energies -911.539529 Eh
Sum of electronic and thermal Energies -911.522850 Eh
Sum of electronic and thermal Enthalpies -911.521906 Eh
Sum of electronic and thermal Free Energies -911.586469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0582 -3.3231 -1.8880 8.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8896 -93.8219 -117.1681 10.7310 -1.3332 3.8299

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