GENERAL INFO

Title: 000031331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -845.511931635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4762 0.9260 3.8586 3.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7988 -114.1694 -133.1323 2.0498 -0.7427 -2.6361

JOB |

Energies

Energy Value Units
SCF Done: -845.511838877 Eh
Zero-point correction 0.358182 Eh
Thermal correction to Energy 0.378999 Eh
Thermal correction to Enthalpy 0.379943 Eh
Thermal correction to Gibbs Free Energy 0.306254 Eh
Sum of electronic and zero-point Energies -845.153657 Eh
Sum of electronic and thermal Energies -845.132840 Eh
Sum of electronic and thermal Enthalpies -845.131896 Eh
Sum of electronic and thermal Free Energies -845.205585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4531 1.1639 -3.7963 3.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5933 -114.6947 -133.4010 -2.1088 -1.2534 3.5776

Report data Creative Commons License
This HTML file Creative Commons License