GENERAL INFO

Title: 000179126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1000.68790813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 0.0579 -3.3520 3.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9020 -87.4247 -96.4611 2.4952 9.1697 4.5253

JOB |

Energies

Energy Value Units
SCF Done: -1000.68789464 Eh
Zero-point correction 0.236024 Eh
Thermal correction to Energy 0.250702 Eh
Thermal correction to Enthalpy 0.251646 Eh
Thermal correction to Gibbs Free Energy 0.192967 Eh
Sum of electronic and zero-point Energies -1000.451871 Eh
Sum of electronic and thermal Energies -1000.437193 Eh
Sum of electronic and thermal Enthalpies -1000.436249 Eh
Sum of electronic and thermal Free Energies -1000.494927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0998 -0.3694 -3.2416 3.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8946 -85.6788 -96.5428 3.3643 7.6558 3.6990

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