GENERAL INFO

Title: 000289149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183597
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: -348.661112054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4684 1.6011 -0.9020 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3718 -49.3473 -49.7619 -5.1912 2.2900 0.4273

JOB |

Energies

Energy Value Units
SCF Done: -348.661126167 Eh
Zero-point correction 0.176853 Eh
Thermal correction to Energy 0.183975 Eh
Thermal correction to Enthalpy 0.184919 Eh
Thermal correction to Gibbs Free Energy 0.146019 Eh
Sum of electronic and zero-point Energies -348.484273 Eh
Sum of electronic and thermal Energies -348.477151 Eh
Sum of electronic and thermal Enthalpies -348.476207 Eh
Sum of electronic and thermal Free Energies -348.515108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5141 1.5881 -0.9001 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6136 -49.2120 -49.6795 -5.1592 2.3123 0.3036

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