GENERAL INFO

Title: 000005979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1071.93015801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6081 3.6242 -0.4789 4.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0540 -163.6108 -141.0965 -6.8575 4.4136 3.2551

JOB |

Energies

Energy Value Units
SCF Done: -1071.93018442 Eh
Zero-point correction 0.389984 Eh
Thermal correction to Energy 0.407890 Eh
Thermal correction to Enthalpy 0.408834 Eh
Thermal correction to Gibbs Free Energy 0.346394 Eh
Sum of electronic and zero-point Energies -1071.540200 Eh
Sum of electronic and thermal Energies -1071.522295 Eh
Sum of electronic and thermal Enthalpies -1071.521351 Eh
Sum of electronic and thermal Free Energies -1071.583790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5424 -3.6726 0.4669 4.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1023 -163.8399 -141.0876 6.6915 -4.2766 3.1128

Report data Creative Commons License
This HTML file Creative Commons License