GENERAL INFO

Title: 000012361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12818
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: -767.829842844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 -4.3665 0.7625 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1387 -48.2491 -49.5486 0.3858 2.1257 0.4347

JOB |

Energies

Energy Value Units
SCF Done: -767.829816539 Eh
Zero-point correction 0.129152 Eh
Thermal correction to Energy 0.138233 Eh
Thermal correction to Enthalpy 0.139177 Eh
Thermal correction to Gibbs Free Energy 0.093173 Eh
Sum of electronic and zero-point Energies -767.700665 Eh
Sum of electronic and thermal Energies -767.691584 Eh
Sum of electronic and thermal Enthalpies -767.690639 Eh
Sum of electronic and thermal Free Energies -767.736644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4045 4.4058 0.2677 4.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6857 -47.4930 -49.5318 -2.1774 -2.3580 -0.5829

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