GENERAL INFO

Title: 000086712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 Cl 1 O 2
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: -1121.09273754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6472 -1.2902 -1.8174 2.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8535 -106.6016 -108.1170 17.3209 12.4387 -0.4133

JOB |

Energies

Energy Value Units
SCF Done: -1121.09271203 Eh
Zero-point correction 0.379392 Eh
Thermal correction to Energy 0.401135 Eh
Thermal correction to Enthalpy 0.402079 Eh
Thermal correction to Gibbs Free Energy 0.323531 Eh
Sum of electronic and zero-point Energies -1120.713321 Eh
Sum of electronic and thermal Energies -1120.691577 Eh
Sum of electronic and thermal Enthalpies -1120.690633 Eh
Sum of electronic and thermal Free Energies -1120.769181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 1.1034 -1.9313 2.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8871 -105.4503 -108.4577 15.3256 -13.1036 -0.1602

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