GENERAL INFO

Title: 000010486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 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: -617.585729483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7219 0.0007 -0.0011 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6193 -38.4341 -38.4298 0.0017 0.0005 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -617.585720888 Eh
Zero-point correction 0.120023 Eh
Thermal correction to Energy 0.126842 Eh
Thermal correction to Enthalpy 0.127786 Eh
Thermal correction to Gibbs Free Energy 0.090118 Eh
Sum of electronic and zero-point Energies -617.465698 Eh
Sum of electronic and thermal Energies -617.458879 Eh
Sum of electronic and thermal Enthalpies -617.457935 Eh
Sum of electronic and thermal Free Energies -617.495603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7217 -0.0004 0.0008 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1454 -38.4295 -38.4343 0.0012 0.0005 0.0000

Report data Creative Commons License
This HTML file Creative Commons License