GENERAL INFO

Title: 000113087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 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: -1322.59269721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2786 0.5053 2.9299 5.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3714 -184.7352 -172.9064 5.2244 -19.4410 -5.9091

JOB |

Energies

Energy Value Units
SCF Done: -1322.59264338 Eh
Zero-point correction 0.447101 Eh
Thermal correction to Energy 0.474892 Eh
Thermal correction to Enthalpy 0.475836 Eh
Thermal correction to Gibbs Free Energy 0.385627 Eh
Sum of electronic and zero-point Energies -1322.145542 Eh
Sum of electronic and thermal Energies -1322.117752 Eh
Sum of electronic and thermal Enthalpies -1322.116808 Eh
Sum of electronic and thermal Free Energies -1322.207017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2878 -2.0273 2.1578 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6284 -172.4622 -186.7891 17.0632 -8.2566 -2.8959

Report data Creative Commons License
This HTML file Creative Commons License