GENERAL INFO

Title: 000017902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -348.633449188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.5142 -1.2730 1.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5016 -53.5033 -45.8901 -0.0006 -0.0004 3.9700

JOB |

Energies

Energy Value Units
SCF Done: -348.633449018 Eh
Zero-point correction 0.170098 Eh
Thermal correction to Energy 0.180363 Eh
Thermal correction to Enthalpy 0.181307 Eh
Thermal correction to Gibbs Free Energy 0.133573 Eh
Sum of electronic and zero-point Energies -348.463351 Eh
Sum of electronic and thermal Energies -348.453086 Eh
Sum of electronic and thermal Enthalpies -348.452142 Eh
Sum of electronic and thermal Free Energies -348.499876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.7422 0.9374 1.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5009 -54.7030 -44.6655 0.0005 0.0005 2.1398

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