GENERAL INFO

Title: 000164105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 4
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: -1208.67071231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9879 -2.6663 1.3137 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1205 -157.3481 -164.8206 27.0081 -2.8060 0.7934

JOB |

Energies

Energy Value Units
SCF Done: -1208.67074089 Eh
Zero-point correction 0.442955 Eh
Thermal correction to Energy 0.470621 Eh
Thermal correction to Enthalpy 0.471566 Eh
Thermal correction to Gibbs Free Energy 0.385097 Eh
Sum of electronic and zero-point Energies -1208.227786 Eh
Sum of electronic and thermal Energies -1208.200119 Eh
Sum of electronic and thermal Enthalpies -1208.199175 Eh
Sum of electronic and thermal Free Energies -1208.285644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9605 2.6082 1.5363 6.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5576 -157.4353 -165.1247 27.3375 4.2963 -1.0734

Report data Creative Commons License
This HTML file Creative Commons License