GENERAL INFO

Title: 000221963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO2
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: -884.401135504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9781 0.6920 -3.0599 4.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1114 -70.1992 -66.8050 -1.4870 6.4627 -0.8533

JOB |

Energies

Energy Value Units
SCF Done: -884.401007894 Eh
Zero-point correction 0.191666 Eh
Thermal correction to Energy 0.202647 Eh
Thermal correction to Enthalpy 0.203591 Eh
Thermal correction to Gibbs Free Energy 0.154940 Eh
Sum of electronic and zero-point Energies -884.209342 Eh
Sum of electronic and thermal Energies -884.198361 Eh
Sum of electronic and thermal Enthalpies -884.197417 Eh
Sum of electronic and thermal Free Energies -884.246068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2949 -2.8037 -0.0035 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5401 -64.6156 -70.4008 -5.2417 -0.0070 0.0105

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