GENERAL INFO

Title: 000154431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97693
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: -973.819977378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8904 -3.3674 -0.0267 7.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8453 -120.2814 -136.3235 -22.0903 0.3218 -0.1652

JOB |

Energies

Energy Value Units
SCF Done: -973.819974079 Eh
Zero-point correction 0.273495 Eh
Thermal correction to Energy 0.290004 Eh
Thermal correction to Enthalpy 0.290949 Eh
Thermal correction to Gibbs Free Energy 0.227943 Eh
Sum of electronic and zero-point Energies -973.546479 Eh
Sum of electronic and thermal Energies -973.529970 Eh
Sum of electronic and thermal Enthalpies -973.529025 Eh
Sum of electronic and thermal Free Energies -973.592032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8914 3.3649 0.0630 7.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6063 -119.8073 -136.3243 21.5536 -0.1672 -0.1486

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