GENERAL INFO

Title: 000044796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.730738583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9600 1.8101 -4.2327 10.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8183 -125.1812 -125.9365 -7.7097 11.3952 7.6167

JOB |

Energies

Energy Value Units
SCF Done: -984.730638685 Eh
Zero-point correction 0.467621 Eh
Thermal correction to Energy 0.492504 Eh
Thermal correction to Enthalpy 0.493448 Eh
Thermal correction to Gibbs Free Energy 0.412820 Eh
Sum of electronic and zero-point Energies -984.263017 Eh
Sum of electronic and thermal Energies -984.238135 Eh
Sum of electronic and thermal Enthalpies -984.237190 Eh
Sum of electronic and thermal Free Energies -984.317819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3527 -1.7446 -3.5041 10.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2397 -117.8870 -133.4786 8.8226 2.8602 5.5205

Report data Creative Commons License
This HTML file Creative Commons License