GENERAL INFO

Title: 000089486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58022
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: -465.267781683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8563 -3.1240 -1.1632 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2622 -74.8300 -66.2867 5.9163 2.2064 -2.8428

JOB |

Energies

Energy Value Units
SCF Done: -465.267987706 Eh
Zero-point correction 0.239703 Eh
Thermal correction to Energy 0.249627 Eh
Thermal correction to Enthalpy 0.250571 Eh
Thermal correction to Gibbs Free Energy 0.204794 Eh
Sum of electronic and zero-point Energies -465.028285 Eh
Sum of electronic and thermal Energies -465.018361 Eh
Sum of electronic and thermal Enthalpies -465.017417 Eh
Sum of electronic and thermal Free Energies -465.063193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7280 -3.1746 1.1132 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8313 -75.5944 -66.1634 -5.7315 2.0236 2.7791

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