GENERAL INFO

Title: 000238712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.748915010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4053 -4.7475 0.1569 8.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9557 -120.0740 -110.3820 10.4903 -1.0432 0.5603

JOB |

Energies

Energy Value Units
SCF Done: -949.748923057 Eh
Zero-point correction 0.234557 Eh
Thermal correction to Energy 0.252664 Eh
Thermal correction to Enthalpy 0.253609 Eh
Thermal correction to Gibbs Free Energy 0.186943 Eh
Sum of electronic and zero-point Energies -949.514366 Eh
Sum of electronic and thermal Energies -949.496259 Eh
Sum of electronic and thermal Enthalpies -949.495315 Eh
Sum of electronic and thermal Free Energies -949.561980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2170 -4.4819 2.2872 8.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4667 -117.3627 -112.2353 -9.1580 4.2851 3.6458

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