GENERAL INFO

Title: 000031315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20293
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: -1050.21360815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2041 0.6602 2.1331 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9174 -108.8543 -134.8661 -3.2102 -7.8542 -9.0254

JOB |

Energies

Energy Value Units
SCF Done: -1050.21363045 Eh
Zero-point correction 0.296777 Eh
Thermal correction to Energy 0.316372 Eh
Thermal correction to Enthalpy 0.317317 Eh
Thermal correction to Gibbs Free Energy 0.247991 Eh
Sum of electronic and zero-point Energies -1049.916854 Eh
Sum of electronic and thermal Energies -1049.897258 Eh
Sum of electronic and thermal Enthalpies -1049.896314 Eh
Sum of electronic and thermal Free Energies -1049.965639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 0.6732 -2.1373 2.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8839 -109.0809 -135.6191 3.9093 -8.2166 9.4594

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