GENERAL INFO

Title: 000120971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 2
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: -1114.74180110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0549 -0.2963 0.1003 1.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8539 -149.0209 -157.4226 4.1966 1.6482 -2.0486

JOB |

Energies

Energy Value Units
SCF Done: -1114.74176317 Eh
Zero-point correction 0.474214 Eh
Thermal correction to Energy 0.501027 Eh
Thermal correction to Enthalpy 0.501971 Eh
Thermal correction to Gibbs Free Energy 0.414175 Eh
Sum of electronic and zero-point Energies -1114.267549 Eh
Sum of electronic and thermal Energies -1114.240737 Eh
Sum of electronic and thermal Enthalpies -1114.239792 Eh
Sum of electronic and thermal Free Energies -1114.327588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0617 0.2814 0.0674 1.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8394 -148.8501 -157.7936 4.0037 -2.1146 1.0624

Report data Creative Commons License
This HTML file Creative Commons License