GENERAL INFO

Title: 000020139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15050
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: -464.062725956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6687 -1.2138 -0.2303 2.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3096 -61.7271 -67.1211 -3.9162 -2.3535 -1.5259

JOB |

Energies

Energy Value Units
SCF Done: -464.062708900 Eh
Zero-point correction 0.211966 Eh
Thermal correction to Energy 0.223379 Eh
Thermal correction to Enthalpy 0.224323 Eh
Thermal correction to Gibbs Free Energy 0.175345 Eh
Sum of electronic and zero-point Energies -463.850743 Eh
Sum of electronic and thermal Energies -463.839330 Eh
Sum of electronic and thermal Enthalpies -463.838386 Eh
Sum of electronic and thermal Free Energies -463.887364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7464 1.1068 -0.1905 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5961 -61.3247 -67.0098 -3.3116 2.2990 1.5551

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