GENERAL INFO

Title: 000138286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72254
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: -348.701750409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0980 2.9791 0.1304 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3843 -57.1494 -48.0197 2.2571 -0.4096 -0.4614

JOB |

Energies

Energy Value Units
SCF Done: -348.701757592 Eh
Zero-point correction 0.173750 Eh
Thermal correction to Energy 0.182356 Eh
Thermal correction to Enthalpy 0.183300 Eh
Thermal correction to Gibbs Free Energy 0.141077 Eh
Sum of electronic and zero-point Energies -348.528007 Eh
Sum of electronic and thermal Energies -348.519401 Eh
Sum of electronic and thermal Enthalpies -348.518457 Eh
Sum of electronic and thermal Free Energies -348.560681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1941 -2.9383 -0.1959 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4953 -57.2416 -48.0104 -2.5356 0.3866 -0.6469

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