GENERAL INFO

Title: 000147503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1179.30506973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 5.4773 0.0028 5.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3778 -126.2945 -157.7894 0.0005 -3.8536 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1179.30507908 Eh
Zero-point correction 0.297461 Eh
Thermal correction to Energy 0.316921 Eh
Thermal correction to Enthalpy 0.317865 Eh
Thermal correction to Gibbs Free Energy 0.249796 Eh
Sum of electronic and zero-point Energies -1179.007618 Eh
Sum of electronic and thermal Energies -1178.988158 Eh
Sum of electronic and thermal Enthalpies -1178.987214 Eh
Sum of electronic and thermal Free Energies -1179.055283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.4772 -0.0021 5.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4336 -125.0446 -157.7335 0.0037 -3.7383 0.0017

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