GENERAL INFO

Title: 000079028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51698
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: -348.688791099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9967 -1.4308 0.3762 1.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9316 -47.2062 -49.1635 -4.5342 0.6448 0.1291

JOB |

Energies

Energy Value Units
SCF Done: -348.688777615 Eh
Zero-point correction 0.177433 Eh
Thermal correction to Energy 0.184327 Eh
Thermal correction to Enthalpy 0.185271 Eh
Thermal correction to Gibbs Free Energy 0.146782 Eh
Sum of electronic and zero-point Energies -348.511345 Eh
Sum of electronic and thermal Energies -348.504450 Eh
Sum of electronic and thermal Enthalpies -348.503506 Eh
Sum of electronic and thermal Free Energies -348.541995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9841 -1.4424 -0.3649 1.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8051 -47.3459 -49.1534 4.5764 0.6129 -0.0953

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