GENERAL INFO

Title: 000033943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21530
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: -464.059185835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3196 -1.0231 -1.0264 1.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3559 -66.6822 -67.4080 -4.7357 -5.5584 -2.3611

JOB |

Energies

Energy Value Units
SCF Done: -464.059204006 Eh
Zero-point correction 0.212785 Eh
Thermal correction to Energy 0.224544 Eh
Thermal correction to Enthalpy 0.225488 Eh
Thermal correction to Gibbs Free Energy 0.174969 Eh
Sum of electronic and zero-point Energies -463.846419 Eh
Sum of electronic and thermal Energies -463.834660 Eh
Sum of electronic and thermal Enthalpies -463.833716 Eh
Sum of electronic and thermal Free Energies -463.884236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 -1.1365 -0.9166 1.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8901 -65.7867 -67.7108 -5.9108 -4.6836 -2.2243

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