GENERAL INFO

Title: 000015283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12564
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: -464.057951262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4426 -0.5388 -1.1715 1.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7718 -67.8333 -67.0868 2.2534 -2.1360 2.7455

JOB |

Energies

Energy Value Units
SCF Done: -464.057943619 Eh
Zero-point correction 0.212753 Eh
Thermal correction to Energy 0.224074 Eh
Thermal correction to Enthalpy 0.225019 Eh
Thermal correction to Gibbs Free Energy 0.176216 Eh
Sum of electronic and zero-point Energies -463.845191 Eh
Sum of electronic and thermal Energies -463.833869 Eh
Sum of electronic and thermal Enthalpies -463.832925 Eh
Sum of electronic and thermal Free Energies -463.881727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4244 0.6271 1.1499 1.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0712 -67.7800 -67.3161 -1.9102 1.9083 2.8259

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