GENERAL INFO

Title: 000066513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 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: -921.705201783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 2.6696 -1.1693 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0241 -124.6697 -129.2716 2.7673 0.3814 -2.4097

JOB |

Energies

Energy Value Units
SCF Done: -921.705194185 Eh
Zero-point correction 0.372122 Eh
Thermal correction to Energy 0.394083 Eh
Thermal correction to Enthalpy 0.395028 Eh
Thermal correction to Gibbs Free Energy 0.320035 Eh
Sum of electronic and zero-point Energies -921.333072 Eh
Sum of electronic and thermal Energies -921.311111 Eh
Sum of electronic and thermal Enthalpies -921.310167 Eh
Sum of electronic and thermal Free Energies -921.385159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1141 -2.7124 1.0649 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0624 -124.8334 -129.5556 -2.9021 -0.5283 -2.0090

Report data Creative Commons License
This HTML file Creative Commons License