GENERAL INFO

Title: 000154424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97700
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: -973.812544844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7886 5.2163 -0.0519 5.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0317 -126.1678 -139.2425 -16.6495 -2.5777 1.3541

JOB |

Energies

Energy Value Units
SCF Done: -973.812541302 Eh
Zero-point correction 0.273284 Eh
Thermal correction to Energy 0.289780 Eh
Thermal correction to Enthalpy 0.290724 Eh
Thermal correction to Gibbs Free Energy 0.229666 Eh
Sum of electronic and zero-point Energies -973.539257 Eh
Sum of electronic and thermal Energies -973.522762 Eh
Sum of electronic and thermal Enthalpies -973.521818 Eh
Sum of electronic and thermal Free Energies -973.582875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7865 -5.2177 0.0005 5.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5014 -126.1030 -139.2397 16.1367 2.6467 1.3474

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