GENERAL INFO

Title: 000039063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -844.340427399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4630 -2.0770 -1.2021 4.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8277 -120.7192 -117.9508 -15.2021 -2.5801 -5.1796

JOB |

Energies

Energy Value Units
SCF Done: -844.340388784 Eh
Zero-point correction 0.338984 Eh
Thermal correction to Energy 0.357884 Eh
Thermal correction to Enthalpy 0.358828 Eh
Thermal correction to Gibbs Free Energy 0.289962 Eh
Sum of electronic and zero-point Energies -844.001405 Eh
Sum of electronic and thermal Energies -843.982505 Eh
Sum of electronic and thermal Enthalpies -843.981561 Eh
Sum of electronic and thermal Free Energies -844.050427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0799 -0.4650 0.9424 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3622 -115.8839 -116.9889 -3.2746 -2.5796 3.9272

Report data Creative Commons License
This HTML file Creative Commons License