GENERAL INFO

Title: 000104636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 2
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: -1029.16564977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 1.0624 -1.3828 1.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5678 -140.3675 -136.0054 -4.6057 -1.6511 -0.0837

JOB |

Energies

Energy Value Units
SCF Done: -1029.16561171 Eh
Zero-point correction 0.287252 Eh
Thermal correction to Energy 0.306412 Eh
Thermal correction to Enthalpy 0.307356 Eh
Thermal correction to Gibbs Free Energy 0.238860 Eh
Sum of electronic and zero-point Energies -1028.878360 Eh
Sum of electronic and thermal Energies -1028.859200 Eh
Sum of electronic and thermal Enthalpies -1028.858256 Eh
Sum of electronic and thermal Free Energies -1028.926752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1385 -1.2873 1.1736 1.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6615 -140.0894 -136.2596 4.7251 2.2562 -0.7919

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