GENERAL INFO

Title: 000042041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27006
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: -501.102878188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0563 1.5348 0.1583 1.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4586 -64.4186 -66.3658 2.9883 3.3181 -1.4188

JOB |

Energies

Energy Value Units
SCF Done: -501.102894446 Eh
Zero-point correction 0.211013 Eh
Thermal correction to Energy 0.223159 Eh
Thermal correction to Enthalpy 0.224103 Eh
Thermal correction to Gibbs Free Energy 0.170430 Eh
Sum of electronic and zero-point Energies -500.891881 Eh
Sum of electronic and thermal Energies -500.879736 Eh
Sum of electronic and thermal Enthalpies -500.878791 Eh
Sum of electronic and thermal Free Energies -500.932465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0596 -1.5227 -0.2478 1.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5732 -64.3249 -66.4167 -2.4842 -3.5808 -1.3121

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