GENERAL INFO

Title: 000108928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 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: -972.685439537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5992 -0.4509 -0.0042 0.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7220 -112.3573 -151.8502 1.5779 0.0008 0.3722

JOB |

Energies

Energy Value Units
SCF Done: -972.685435951 Eh
Zero-point correction 0.249476 Eh
Thermal correction to Energy 0.265086 Eh
Thermal correction to Enthalpy 0.266030 Eh
Thermal correction to Gibbs Free Energy 0.206562 Eh
Sum of electronic and zero-point Energies -972.435960 Eh
Sum of electronic and thermal Energies -972.420350 Eh
Sum of electronic and thermal Enthalpies -972.419406 Eh
Sum of electronic and thermal Free Energies -972.478874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6015 0.4478 -0.0020 0.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7649 -112.3665 -151.8529 1.4784 -0.0045 -0.1717

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