GENERAL INFO

Title: 000095734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1
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: -790.254483535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4102 -0.0384 -0.6459 0.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5144 -111.1432 -117.4555 1.2180 2.9776 4.1897

JOB |

Energies

Energy Value Units
SCF Done: -790.254515283 Eh
Zero-point correction 0.346301 Eh
Thermal correction to Energy 0.363843 Eh
Thermal correction to Enthalpy 0.364787 Eh
Thermal correction to Gibbs Free Energy 0.300231 Eh
Sum of electronic and zero-point Energies -789.908214 Eh
Sum of electronic and thermal Energies -789.890672 Eh
Sum of electronic and thermal Enthalpies -789.889728 Eh
Sum of electronic and thermal Free Energies -789.954285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 0.0876 0.6522 0.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6195 -110.4442 -118.1914 -1.6250 -3.1885 3.0949

Report data Creative Commons License
This HTML file Creative Commons License