GENERAL INFO

Title: 000241096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClO2
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: -999.742364767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7486 1.7721 1.9026 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1586 -90.0480 -84.1855 -10.9712 -4.5705 0.8125

JOB |

Energies

Energy Value Units
SCF Done: -999.742430920 Eh
Zero-point correction 0.233119 Eh
Thermal correction to Energy 0.245003 Eh
Thermal correction to Enthalpy 0.245947 Eh
Thermal correction to Gibbs Free Energy 0.194056 Eh
Sum of electronic and zero-point Energies -999.509312 Eh
Sum of electronic and thermal Energies -999.497428 Eh
Sum of electronic and thermal Enthalpies -999.496484 Eh
Sum of electronic and thermal Free Energies -999.548375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0059 1.5520 -1.9748 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1384 -87.2028 -83.4372 9.9688 -3.9487 -1.7551

Report data Creative Commons License
This HTML file Creative Commons License