GENERAL INFO

Title: 000240654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4
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: -951.070174312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5701 0.3279 1.1922 7.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7285 -121.3582 -106.7278 2.8678 -4.5937 0.9621

JOB |

Energies

Energy Value Units
SCF Done: -951.070149644 Eh
Zero-point correction 0.260779 Eh
Thermal correction to Energy 0.277918 Eh
Thermal correction to Enthalpy 0.278862 Eh
Thermal correction to Gibbs Free Energy 0.212760 Eh
Sum of electronic and zero-point Energies -950.809370 Eh
Sum of electronic and thermal Energies -950.792232 Eh
Sum of electronic and thermal Enthalpies -950.791288 Eh
Sum of electronic and thermal Free Energies -950.857390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6664 0.1359 -0.2061 7.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8857 -109.7388 -119.1341 0.8595 -4.5285 -4.6888

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