GENERAL INFO

Title: 000077590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 O 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: -767.812905740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3282 1.1679 0.0083 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3015 -49.4012 -49.1547 -10.0747 0.0206 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -767.812902905 Eh
Zero-point correction 0.128246 Eh
Thermal correction to Energy 0.137642 Eh
Thermal correction to Enthalpy 0.138586 Eh
Thermal correction to Gibbs Free Energy 0.090766 Eh
Sum of electronic and zero-point Energies -767.684657 Eh
Sum of electronic and thermal Energies -767.675261 Eh
Sum of electronic and thermal Enthalpies -767.674317 Eh
Sum of electronic and thermal Free Energies -767.722137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3529 1.1174 -0.0128 2.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5477 -48.8204 -49.1549 9.3282 -0.0139 0.0310

Report data Creative Commons License
This HTML file Creative Commons License