GENERAL INFO

Title: 000237091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO
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: -979.575138749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2274 1.8374 -2.1157 3.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4488 -137.9879 -132.5610 -6.1538 12.4929 5.1887

JOB |

Energies

Energy Value Units
SCF Done: -979.575151656 Eh
Zero-point correction 0.366887 Eh
Thermal correction to Energy 0.387780 Eh
Thermal correction to Enthalpy 0.388724 Eh
Thermal correction to Gibbs Free Energy 0.312794 Eh
Sum of electronic and zero-point Energies -979.208264 Eh
Sum of electronic and thermal Energies -979.187372 Eh
Sum of electronic and thermal Enthalpies -979.186427 Eh
Sum of electronic and thermal Free Energies -979.262357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2682 1.7035 -2.5272 3.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7648 -138.7179 -135.5355 -2.4478 8.5528 11.8050

Report data Creative Commons License
This HTML file Creative Commons License