GENERAL INFO

Title: 000200048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1802.77924324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0202 -0.4136 1.2385 11.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6986 -140.0436 -139.1715 -2.1006 -12.4895 -1.8563

JOB |

Energies

Energy Value Units
SCF Done: -1802.77924270 Eh
Zero-point correction 0.364783 Eh
Thermal correction to Energy 0.386597 Eh
Thermal correction to Enthalpy 0.387541 Eh
Thermal correction to Gibbs Free Energy 0.310154 Eh
Sum of electronic and zero-point Energies -1802.414460 Eh
Sum of electronic and thermal Energies -1802.392646 Eh
Sum of electronic and thermal Enthalpies -1802.391702 Eh
Sum of electronic and thermal Free Energies -1802.469088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6576 0.5554 -0.3850 14.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4123 -142.1701 -139.1523 -0.5310 0.3012 1.6797

Report data Creative Commons License
This HTML file Creative Commons License