GENERAL INFO

Title: 000255012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO2
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: -1054.74260477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1688 -1.5697 2.5501 2.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0572 -143.0117 -151.2367 -6.8534 11.8859 20.0439

JOB |

Energies

Energy Value Units
SCF Done: -1054.74246693 Eh
Zero-point correction 0.372891 Eh
Thermal correction to Energy 0.394714 Eh
Thermal correction to Enthalpy 0.395658 Eh
Thermal correction to Gibbs Free Energy 0.321212 Eh
Sum of electronic and zero-point Energies -1054.369576 Eh
Sum of electronic and thermal Energies -1054.347753 Eh
Sum of electronic and thermal Enthalpies -1054.346809 Eh
Sum of electronic and thermal Free Energies -1054.421255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3266 1.1302 -2.7591 2.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3617 -134.8680 -153.4152 6.7720 -17.2247 14.3753

Report data Creative Commons License
This HTML file Creative Commons License