GENERAL INFO

Title: 000059707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1172.70545653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3700 -0.1415 -0.3798 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8022 -152.6516 -155.4764 -5.0151 2.1163 -5.1153

JOB |

Energies

Energy Value Units
SCF Done: -1172.70530591 Eh
Zero-point correction 0.468733 Eh
Thermal correction to Energy 0.493743 Eh
Thermal correction to Enthalpy 0.494687 Eh
Thermal correction to Gibbs Free Energy 0.411362 Eh
Sum of electronic and zero-point Energies -1172.236573 Eh
Sum of electronic and thermal Energies -1172.211563 Eh
Sum of electronic and thermal Enthalpies -1172.210619 Eh
Sum of electronic and thermal Free Energies -1172.293944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2946 0.5890 -0.4241 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4706 -154.1531 -157.4836 -6.5160 2.2328 -3.5073

Report data Creative Commons License
This HTML file Creative Commons License