GENERAL INFO

Title: 000202775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 O 1
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: -690.243235862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.8103 0.3088 0.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1589 -38.1264 -44.2016 -2.1059 9.0708 -0.0399

JOB |

Energies

Energy Value Units
SCF Done: -690.243244264 Eh
Zero-point correction 0.078765 Eh
Thermal correction to Energy 0.086176 Eh
Thermal correction to Enthalpy 0.087120 Eh
Thermal correction to Gibbs Free Energy 0.045543 Eh
Sum of electronic and zero-point Energies -690.164479 Eh
Sum of electronic and thermal Energies -690.157068 Eh
Sum of electronic and thermal Enthalpies -690.156124 Eh
Sum of electronic and thermal Free Energies -690.197701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 0.8394 -0.2075 0.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4476 -38.3273 -40.5372 -5.3669 -5.0740 -0.9508

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