GENERAL INFO

Title: 000039556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26194
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: -949.827190009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4462 -2.8903 -1.6206 8.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4635 -107.2510 -114.9070 0.2295 -4.4561 2.2824

JOB |

Energies

Energy Value Units
SCF Done: -949.827160049 Eh
Zero-point correction 0.236716 Eh
Thermal correction to Energy 0.254247 Eh
Thermal correction to Enthalpy 0.255191 Eh
Thermal correction to Gibbs Free Energy 0.187583 Eh
Sum of electronic and zero-point Energies -949.590444 Eh
Sum of electronic and thermal Energies -949.572913 Eh
Sum of electronic and thermal Enthalpies -949.571969 Eh
Sum of electronic and thermal Free Energies -949.639577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3215 3.5781 0.0867 8.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6715 -107.5315 -114.9334 -3.3700 3.2858 2.0763

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