GENERAL INFO

Title: 000030441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 3
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: -1050.23129854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8101 0.5663 -2.6803 2.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7273 -132.2283 -140.2009 -1.0642 7.7986 -1.0382

JOB |

Energies

Energy Value Units
SCF Done: -1050.23126157 Eh
Zero-point correction 0.297807 Eh
Thermal correction to Energy 0.317414 Eh
Thermal correction to Enthalpy 0.318358 Eh
Thermal correction to Gibbs Free Energy 0.247567 Eh
Sum of electronic and zero-point Energies -1049.933455 Eh
Sum of electronic and thermal Energies -1049.913848 Eh
Sum of electronic and thermal Enthalpies -1049.912904 Eh
Sum of electronic and thermal Free Energies -1049.983695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8987 1.3103 -2.3735 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0221 -132.0610 -141.0248 -3.6459 5.9743 1.3076

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