GENERAL INFO

Title: 000039638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1129.88748401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2610 0.4048 0.9909 2.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9427 -133.2206 -151.3780 -13.7505 7.2664 0.6311

JOB |

Energies

Energy Value Units
SCF Done: -1129.88747882 Eh
Zero-point correction 0.377298 Eh
Thermal correction to Energy 0.398746 Eh
Thermal correction to Enthalpy 0.399690 Eh
Thermal correction to Gibbs Free Energy 0.325550 Eh
Sum of electronic and zero-point Energies -1129.510180 Eh
Sum of electronic and thermal Energies -1129.488733 Eh
Sum of electronic and thermal Enthalpies -1129.487788 Eh
Sum of electronic and thermal Free Energies -1129.561929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2520 0.5263 0.9526 2.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4110 -134.1043 -151.5957 -13.5046 7.6271 0.0031

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