GENERAL INFO

Title: 000088555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56401
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: -464.057831961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 1.0352 0.0470 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9820 -62.5456 -69.9727 4.1258 -0.0553 0.1172

JOB |

Energies

Energy Value Units
SCF Done: -464.057861553 Eh
Zero-point correction 0.211657 Eh
Thermal correction to Energy 0.223989 Eh
Thermal correction to Enthalpy 0.224934 Eh
Thermal correction to Gibbs Free Energy 0.173224 Eh
Sum of electronic and zero-point Energies -463.846205 Eh
Sum of electronic and thermal Energies -463.833872 Eh
Sum of electronic and thermal Enthalpies -463.832928 Eh
Sum of electronic and thermal Free Energies -463.884638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7023 1.0515 0.0474 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2187 -62.3511 -69.9727 4.2148 -0.0618 0.1206

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