GENERAL INFO

Title: 000108236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.770805404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7021 -2.4799 1.0290 4.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0901 -91.2001 -83.5884 12.3876 -2.0910 2.1364

JOB |

Energies

Energy Value Units
SCF Done: -581.770798147 Eh
Zero-point correction 0.295795 Eh
Thermal correction to Energy 0.311434 Eh
Thermal correction to Enthalpy 0.312378 Eh
Thermal correction to Gibbs Free Energy 0.252038 Eh
Sum of electronic and zero-point Energies -581.475004 Eh
Sum of electronic and thermal Energies -581.459364 Eh
Sum of electronic and thermal Enthalpies -581.458420 Eh
Sum of electronic and thermal Free Energies -581.518760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6693 2.4845 -1.1299 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2848 -91.5493 -83.7308 -12.7318 2.5940 2.5043

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