GENERAL INFO

Title: 000132309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -1167.95957352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1715 -2.7761 0.1319 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6427 -153.3863 -161.7863 13.2388 4.1024 3.0300

JOB |

Energies

Energy Value Units
SCF Done: -1167.95953652 Eh
Zero-point correction 0.381725 Eh
Thermal correction to Energy 0.405443 Eh
Thermal correction to Enthalpy 0.406387 Eh
Thermal correction to Gibbs Free Energy 0.324654 Eh
Sum of electronic and zero-point Energies -1167.577811 Eh
Sum of electronic and thermal Energies -1167.554093 Eh
Sum of electronic and thermal Enthalpies -1167.553149 Eh
Sum of electronic and thermal Free Energies -1167.634882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3252 2.5229 0.9882 3.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6691 -154.0231 -162.8447 12.8756 -1.1941 -0.5116

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