GENERAL INFO

Title: 000135717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 1
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: -898.748379817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7585 1.1077 -0.3045 1.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6150 -94.1645 -133.7178 -2.2377 2.2698 2.3947

JOB |

Energies

Energy Value Units
SCF Done: -898.748380558 Eh
Zero-point correction 0.269481 Eh
Thermal correction to Energy 0.285031 Eh
Thermal correction to Enthalpy 0.285975 Eh
Thermal correction to Gibbs Free Energy 0.227731 Eh
Sum of electronic and zero-point Energies -898.478899 Eh
Sum of electronic and thermal Energies -898.463349 Eh
Sum of electronic and thermal Enthalpies -898.462405 Eh
Sum of electronic and thermal Free Energies -898.520650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7411 1.1196 0.3038 1.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5449 -94.1614 -133.7357 2.5256 2.2226 -2.5222

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