GENERAL INFO

Title: 000038079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -501.114364438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 -0.0795 0.4676 1.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4511 -70.6497 -66.9164 -2.8970 0.1373 -3.0189

JOB |

Energies

Energy Value Units
SCF Done: -501.114372171 Eh
Zero-point correction 0.214708 Eh
Thermal correction to Energy 0.224579 Eh
Thermal correction to Enthalpy 0.225523 Eh
Thermal correction to Gibbs Free Energy 0.179944 Eh
Sum of electronic and zero-point Energies -500.899664 Eh
Sum of electronic and thermal Energies -500.889793 Eh
Sum of electronic and thermal Enthalpies -500.888849 Eh
Sum of electronic and thermal Free Energies -500.934428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5211 0.0963 0.4547 1.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5451 -70.5847 -66.9941 -2.8300 -0.1416 3.0987

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