GENERAL INFO

Title: 000085945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.229144311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9573 2.9171 0.2592 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4761 -73.6283 -66.1152 6.1821 0.6043 0.4132

JOB |

Energies

Energy Value Units
SCF Done: -465.229053095 Eh
Zero-point correction 0.235953 Eh
Thermal correction to Energy 0.247124 Eh
Thermal correction to Enthalpy 0.248068 Eh
Thermal correction to Gibbs Free Energy 0.200276 Eh
Sum of electronic and zero-point Energies -464.993100 Eh
Sum of electronic and thermal Energies -464.981929 Eh
Sum of electronic and thermal Enthalpies -464.980985 Eh
Sum of electronic and thermal Free Energies -465.028777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 2.9730 0.5203 3.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0033 -73.5695 -66.8789 -5.9634 -0.9964 -2.5278

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