GENERAL INFO

Title: 000092697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1157.76848640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8894 -1.2621 -0.2618 4.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2924 -108.1451 -122.8339 -4.9207 -0.6294 -0.2648

JOB |

Energies

Energy Value Units
SCF Done: -1157.76846745 Eh
Zero-point correction 0.346491 Eh
Thermal correction to Energy 0.367042 Eh
Thermal correction to Enthalpy 0.367987 Eh
Thermal correction to Gibbs Free Energy 0.295958 Eh
Sum of electronic and zero-point Energies -1157.421976 Eh
Sum of electronic and thermal Energies -1157.401425 Eh
Sum of electronic and thermal Enthalpies -1157.400481 Eh
Sum of electronic and thermal Free Energies -1157.472510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9720 -1.0014 -0.0902 4.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7077 -107.4707 -122.7428 3.5418 -0.1081 0.2764

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