GENERAL INFO

Title: 000151986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 1
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: -937.956404111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9468 -2.5902 -1.8431 3.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8714 -118.2186 -140.5297 -1.3189 -5.4088 -7.2756

JOB |

Energies

Energy Value Units
SCF Done: -937.956413028 Eh
Zero-point correction 0.297470 Eh
Thermal correction to Energy 0.313866 Eh
Thermal correction to Enthalpy 0.314811 Eh
Thermal correction to Gibbs Free Energy 0.253651 Eh
Sum of electronic and zero-point Energies -937.658943 Eh
Sum of electronic and thermal Energies -937.642547 Eh
Sum of electronic and thermal Enthalpies -937.641602 Eh
Sum of electronic and thermal Free Energies -937.702762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9067 2.5987 -1.8513 3.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1233 -117.9691 -140.4577 -1.3520 5.5288 7.0735

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