GENERAL INFO

Title: 000178906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1103.32943844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2937 0.3654 -0.9388 4.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2831 -132.4783 -133.3619 0.7412 5.9158 1.3650

JOB |

Energies

Energy Value Units
SCF Done: -1103.32935978 Eh
Zero-point correction 0.281815 Eh
Thermal correction to Energy 0.302652 Eh
Thermal correction to Enthalpy 0.303596 Eh
Thermal correction to Gibbs Free Energy 0.230779 Eh
Sum of electronic and zero-point Energies -1103.047544 Eh
Sum of electronic and thermal Energies -1103.026708 Eh
Sum of electronic and thermal Enthalpies -1103.025764 Eh
Sum of electronic and thermal Free Energies -1103.098581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2785 0.2197 -1.0456 4.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7821 -131.7772 -134.0055 2.3570 5.2018 1.0894

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