GENERAL INFO

Title: 000068316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43590
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: -464.011736625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7161 -0.7530 0.5879 1.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3069 -65.5998 -61.9450 1.9818 -3.9373 1.2749

JOB |

Energies

Energy Value Units
SCF Done: -464.011734934 Eh
Zero-point correction 0.211557 Eh
Thermal correction to Energy 0.223523 Eh
Thermal correction to Enthalpy 0.224467 Eh
Thermal correction to Gibbs Free Energy 0.171263 Eh
Sum of electronic and zero-point Energies -463.800178 Eh
Sum of electronic and thermal Energies -463.788212 Eh
Sum of electronic and thermal Enthalpies -463.787268 Eh
Sum of electronic and thermal Free Energies -463.840472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6216 0.7526 0.6887 1.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0331 -65.5333 -63.5140 1.8372 5.2127 -1.5306

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