GENERAL INFO

Title: 000110837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88824
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: -949.854606926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2202 3.3446 -1.1705 8.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4044 -101.6847 -126.9377 -0.1110 4.5489 9.4783

JOB |

Energies

Energy Value Units
SCF Done: -949.854622079 Eh
Zero-point correction 0.231934 Eh
Thermal correction to Energy 0.250949 Eh
Thermal correction to Enthalpy 0.251894 Eh
Thermal correction to Gibbs Free Energy 0.183109 Eh
Sum of electronic and zero-point Energies -949.622688 Eh
Sum of electronic and thermal Energies -949.603673 Eh
Sum of electronic and thermal Enthalpies -949.602729 Eh
Sum of electronic and thermal Free Energies -949.671513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7229 4.3461 0.7729 8.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6284 -104.7256 -123.5880 1.8333 1.2869 -12.0320

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