GENERAL INFO

Title: 000291164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClO
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: -1155.32617422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7079 1.8190 -1.0172 2.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3624 -118.2188 -114.2512 7.3306 -4.4280 -6.1505

JOB |

Energies

Energy Value Units
SCF Done: -1155.32608995 Eh
Zero-point correction 0.302932 Eh
Thermal correction to Energy 0.322268 Eh
Thermal correction to Enthalpy 0.323212 Eh
Thermal correction to Gibbs Free Energy 0.250900 Eh
Sum of electronic and zero-point Energies -1155.023158 Eh
Sum of electronic and thermal Energies -1155.003822 Eh
Sum of electronic and thermal Enthalpies -1155.002878 Eh
Sum of electronic and thermal Free Energies -1155.075190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0338 1.5844 -1.5273 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7853 -109.6278 -117.0468 -4.3284 5.7810 -6.5348

Report data Creative Commons License
This HTML file Creative Commons License