GENERAL INFO

Title: 000154426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -973.820769344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5321 2.1413 -0.0319 8.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2194 -115.9088 -136.3271 14.1662 -1.3155 -0.2039

JOB |

Energies

Energy Value Units
SCF Done: -973.820771685 Eh
Zero-point correction 0.273391 Eh
Thermal correction to Energy 0.288964 Eh
Thermal correction to Enthalpy 0.289908 Eh
Thermal correction to Gibbs Free Energy 0.230940 Eh
Sum of electronic and zero-point Energies -973.547381 Eh
Sum of electronic and thermal Energies -973.531808 Eh
Sum of electronic and thermal Enthalpies -973.530863 Eh
Sum of electronic and thermal Free Energies -973.589831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5281 2.1574 -0.0132 8.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9074 -115.8175 -136.3271 13.9155 -1.1768 -0.1022

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