GENERAL INFO

Title: 000139972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1013.10843149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0816 -0.0032 0.0000 0.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2754 -132.0844 -134.7737 0.1630 0.0006 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1013.10843025 Eh
Zero-point correction 0.298189 Eh
Thermal correction to Energy 0.316702 Eh
Thermal correction to Enthalpy 0.317646 Eh
Thermal correction to Gibbs Free Energy 0.249739 Eh
Sum of electronic and zero-point Energies -1012.810241 Eh
Sum of electronic and thermal Energies -1012.791728 Eh
Sum of electronic and thermal Enthalpies -1012.790784 Eh
Sum of electronic and thermal Free Energies -1012.858691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0816 0.0042 0.0000 0.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2757 -132.0864 -134.7736 0.0115 -0.0006 0.0017

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