GENERAL INFO

Title: 000192689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114521
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: -790.273377931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2977 -0.8099 1.1221 1.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8373 -108.2807 -115.5573 -0.1096 -2.8403 -2.0039

JOB |

Energies

Energy Value Units
SCF Done: -790.273381823 Eh
Zero-point correction 0.347988 Eh
Thermal correction to Energy 0.364725 Eh
Thermal correction to Enthalpy 0.365670 Eh
Thermal correction to Gibbs Free Energy 0.301908 Eh
Sum of electronic and zero-point Energies -789.925394 Eh
Sum of electronic and thermal Energies -789.908656 Eh
Sum of electronic and thermal Enthalpies -789.907712 Eh
Sum of electronic and thermal Free Energies -789.971474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 0.8079 1.1066 1.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6098 -108.3855 -115.8137 0.1642 3.0624 1.8409

Report data Creative Commons License
This HTML file Creative Commons License