GENERAL INFO

Title: 000144399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.394432089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3193 -1.0876 -0.8692 1.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4165 -72.7801 -73.8016 9.9099 4.4288 -1.8649

JOB |

Energies

Energy Value Units
SCF Done: -540.394485072 Eh
Zero-point correction 0.239383 Eh
Thermal correction to Energy 0.251706 Eh
Thermal correction to Enthalpy 0.252650 Eh
Thermal correction to Gibbs Free Energy 0.199978 Eh
Sum of electronic and zero-point Energies -540.155103 Eh
Sum of electronic and thermal Energies -540.142779 Eh
Sum of electronic and thermal Enthalpies -540.141835 Eh
Sum of electronic and thermal Free Energies -540.194507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2689 -1.1458 0.8693 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4599 -73.5228 -73.8640 -9.8700 4.2642 2.1020

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