GENERAL INFO

Title: 000025234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1059.49140161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2830 0.3260 2.3651 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8251 -136.7977 -152.5222 -1.2106 10.4581 -6.8648

JOB |

Energies

Energy Value Units
SCF Done: -1059.49128117 Eh
Zero-point correction 0.457057 Eh
Thermal correction to Energy 0.483439 Eh
Thermal correction to Enthalpy 0.484383 Eh
Thermal correction to Gibbs Free Energy 0.397143 Eh
Sum of electronic and zero-point Energies -1059.034224 Eh
Sum of electronic and thermal Energies -1059.007842 Eh
Sum of electronic and thermal Enthalpies -1059.006898 Eh
Sum of electronic and thermal Free Energies -1059.094138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4817 -0.0770 -1.9880 4.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1055 -135.4323 -152.0503 2.6569 9.9132 4.6677

Report data Creative Commons License
This HTML file Creative Commons License