GENERAL INFO

Title: 000044861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28567
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: -845.511869796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5312 1.2774 -3.6812 3.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4943 -123.4164 -129.9831 -2.8957 -1.7779 4.7835

JOB |

Energies

Energy Value Units
SCF Done: -845.511875194 Eh
Zero-point correction 0.358411 Eh
Thermal correction to Energy 0.379113 Eh
Thermal correction to Enthalpy 0.380057 Eh
Thermal correction to Gibbs Free Energy 0.308175 Eh
Sum of electronic and zero-point Energies -845.153464 Eh
Sum of electronic and thermal Energies -845.132762 Eh
Sum of electronic and thermal Enthalpies -845.131818 Eh
Sum of electronic and thermal Free Energies -845.203701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3656 1.4043 -3.6549 3.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3795 -123.6356 -130.2979 -2.8185 -1.6787 4.6985

Report data Creative Commons License
This HTML file Creative Commons License