GENERAL INFO

Title: 000235700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O
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: -348.659437101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1470 -1.4186 -0.6023 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8333 -48.4536 -47.7858 -4.0872 -1.0873 -1.2143

JOB |

Energies

Energy Value Units
SCF Done: -348.659428763 Eh
Zero-point correction 0.177261 Eh
Thermal correction to Energy 0.184427 Eh
Thermal correction to Enthalpy 0.185371 Eh
Thermal correction to Gibbs Free Energy 0.145830 Eh
Sum of electronic and zero-point Energies -348.482168 Eh
Sum of electronic and thermal Energies -348.475002 Eh
Sum of electronic and thermal Enthalpies -348.474058 Eh
Sum of electronic and thermal Free Energies -348.513599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0734 -1.5176 0.6172 2.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5160 -48.8675 -47.7967 4.4548 -1.0219 1.2112

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