GENERAL INFO

Title: 000018597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.063390767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 1.0868 0.0012 1.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3350 -59.1088 -70.9063 7.2213 0.0043 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -464.063390060 Eh
Zero-point correction 0.212433 Eh
Thermal correction to Energy 0.224140 Eh
Thermal correction to Enthalpy 0.225085 Eh
Thermal correction to Gibbs Free Energy 0.174819 Eh
Sum of electronic and zero-point Energies -463.850957 Eh
Sum of electronic and thermal Energies -463.839250 Eh
Sum of electronic and thermal Enthalpies -463.838306 Eh
Sum of electronic and thermal Free Energies -463.888571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9290 -1.0826 0.0012 1.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5722 -59.0344 -70.9063 7.2883 -0.0045 -0.0031

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