GENERAL INFO

Title: 000128329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1013.12759453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3842 0.0535 0.0297 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8127 -124.5590 -147.5250 0.3508 0.1458 -8.4575

JOB |

Energies

Energy Value Units
SCF Done: -1013.12762615 Eh
Zero-point correction 0.298454 Eh
Thermal correction to Energy 0.317764 Eh
Thermal correction to Enthalpy 0.318709 Eh
Thermal correction to Gibbs Free Energy 0.248449 Eh
Sum of electronic and zero-point Energies -1012.829172 Eh
Sum of electronic and thermal Energies -1012.809862 Eh
Sum of electronic and thermal Enthalpies -1012.808917 Eh
Sum of electronic and thermal Free Energies -1012.879177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3837 0.0591 -0.0191 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3215 -128.5268 -143.5578 -0.3556 0.0685 12.1198

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