GENERAL INFO

Title: 000151977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1088.21844774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0115 2.8600 -1.7122 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4357 -128.7162 -156.4474 -1.8964 5.1060 11.9813

JOB |

Energies

Energy Value Units
SCF Done: -1088.21843849 Eh
Zero-point correction 0.303923 Eh
Thermal correction to Energy 0.323030 Eh
Thermal correction to Enthalpy 0.323974 Eh
Thermal correction to Gibbs Free Energy 0.256496 Eh
Sum of electronic and zero-point Energies -1087.914516 Eh
Sum of electronic and thermal Energies -1087.895409 Eh
Sum of electronic and thermal Enthalpies -1087.894464 Eh
Sum of electronic and thermal Free Energies -1087.961942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9512 2.9030 1.7100 3.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2584 -128.6292 -156.0869 2.2280 5.7205 -12.0050

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