GENERAL INFO

Title: 000005606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 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: -1057.21862673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3606 0.7330 2.0291 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9976 -100.5869 -101.5145 -3.6190 5.1495 -4.5180

JOB |

Energies

Energy Value Units
SCF Done: -1057.21860984 Eh
Zero-point correction 0.275714 Eh
Thermal correction to Energy 0.291955 Eh
Thermal correction to Enthalpy 0.292900 Eh
Thermal correction to Gibbs Free Energy 0.230930 Eh
Sum of electronic and zero-point Energies -1056.942896 Eh
Sum of electronic and thermal Energies -1056.926655 Eh
Sum of electronic and thermal Enthalpies -1056.925710 Eh
Sum of electronic and thermal Free Energies -1056.987680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3644 0.4331 2.1084 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8279 -98.3893 -103.1653 -4.9439 4.3365 -4.6697

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