GENERAL INFO

Title: 000067534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41197
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: -845.526924313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0553 -0.0329 -0.0982 0.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3494 -127.4118 -113.6401 8.5419 1.1968 0.4809

JOB |

Energies

Energy Value Units
SCF Done: -845.526990730 Eh
Zero-point correction 0.361605 Eh
Thermal correction to Energy 0.379847 Eh
Thermal correction to Enthalpy 0.380791 Eh
Thermal correction to Gibbs Free Energy 0.315068 Eh
Sum of electronic and zero-point Energies -845.165386 Eh
Sum of electronic and thermal Energies -845.147144 Eh
Sum of electronic and thermal Enthalpies -845.146200 Eh
Sum of electronic and thermal Free Energies -845.211923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 0.0461 0.0961 0.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8244 -123.8525 -113.7259 -9.0849 -1.2841 0.5762

Report data Creative Commons License
This HTML file Creative Commons License