GENERAL INFO

Title: 000198426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1111.23043210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9540 -0.4267 -0.0852 8.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9343 -158.2557 -154.9816 0.5994 -2.6404 0.5014

JOB |

Energies

Energy Value Units
SCF Done: -1111.23041959 Eh
Zero-point correction 0.412569 Eh
Thermal correction to Energy 0.435498 Eh
Thermal correction to Enthalpy 0.436442 Eh
Thermal correction to Gibbs Free Energy 0.357885 Eh
Sum of electronic and zero-point Energies -1110.817851 Eh
Sum of electronic and thermal Energies -1110.794921 Eh
Sum of electronic and thermal Enthalpies -1110.793977 Eh
Sum of electronic and thermal Free Energies -1110.872534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9517 0.4494 -0.1454 8.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0054 -158.3447 -154.9078 0.9923 2.4522 -0.0742

Report data Creative Commons License
This HTML file Creative Commons License