GENERAL INFO

Title: 000151982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99073
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: -1088.24116934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5870 2.0061 2.3775 3.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8306 -124.1506 -155.3739 -0.8350 -14.4417 0.2014

JOB |

Energies

Energy Value Units
SCF Done: -1088.24117913 Eh
Zero-point correction 0.305288 Eh
Thermal correction to Energy 0.323849 Eh
Thermal correction to Enthalpy 0.324793 Eh
Thermal correction to Gibbs Free Energy 0.259253 Eh
Sum of electronic and zero-point Energies -1087.935892 Eh
Sum of electronic and thermal Energies -1087.917330 Eh
Sum of electronic and thermal Enthalpies -1087.916386 Eh
Sum of electronic and thermal Free Energies -1087.981926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5845 2.0134 2.3728 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0632 -124.0057 -155.5963 -0.5150 -13.7920 0.1176

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