GENERAL INFO

Title: 000179124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 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: -1535.00783052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7078 1.5543 2.1210 4.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6101 -103.0712 -115.7550 -1.4221 -8.8840 -0.2199

JOB |

Energies

Energy Value Units
SCF Done: -1535.00781940 Eh
Zero-point correction 0.216479 Eh
Thermal correction to Energy 0.232501 Eh
Thermal correction to Enthalpy 0.233445 Eh
Thermal correction to Gibbs Free Energy 0.171835 Eh
Sum of electronic and zero-point Energies -1534.791340 Eh
Sum of electronic and thermal Energies -1534.775319 Eh
Sum of electronic and thermal Enthalpies -1534.774375 Eh
Sum of electronic and thermal Free Energies -1534.835984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9217 0.6783 -2.1960 4.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2925 -105.4904 -116.1634 -4.9481 6.6472 4.2008

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