GENERAL INFO

Title: 000117082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1054.74627365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 1.0012 1.3157 1.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0654 -137.3852 -146.8063 -8.7935 -10.1213 0.7910

JOB |

Energies

Energy Value Units
SCF Done: -1054.74628529 Eh
Zero-point correction 0.369539 Eh
Thermal correction to Energy 0.392479 Eh
Thermal correction to Enthalpy 0.393423 Eh
Thermal correction to Gibbs Free Energy 0.310970 Eh
Sum of electronic and zero-point Energies -1054.376747 Eh
Sum of electronic and thermal Energies -1054.353806 Eh
Sum of electronic and thermal Enthalpies -1054.352862 Eh
Sum of electronic and thermal Free Energies -1054.435315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 1.3651 -0.9236 1.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9804 -139.0889 -146.2455 10.8926 -6.5572 2.5473

Report data Creative Commons License
This HTML file Creative Commons License