GENERAL INFO

Title: 000079636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51189
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: -348.656279785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9940 -2.8059 -0.9184 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7939 -53.3820 -49.5404 5.2864 2.2221 -1.2418

JOB |

Energies

Energy Value Units
SCF Done: -348.656266439 Eh
Zero-point correction 0.169765 Eh
Thermal correction to Energy 0.179946 Eh
Thermal correction to Enthalpy 0.180890 Eh
Thermal correction to Gibbs Free Energy 0.134313 Eh
Sum of electronic and zero-point Energies -348.486502 Eh
Sum of electronic and thermal Energies -348.476321 Eh
Sum of electronic and thermal Enthalpies -348.475376 Eh
Sum of electronic and thermal Free Energies -348.521954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8681 -2.8336 -0.9599 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2483 -54.0042 -49.6484 5.1243 2.2136 -1.4858

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