GENERAL INFO

Title: 000137641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70844
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: -348.669554805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 -2.8620 -0.2397 2.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6373 -54.3521 -47.2955 3.4479 0.8048 -1.7754

JOB |

Energies

Energy Value Units
SCF Done: -348.669554973 Eh
Zero-point correction 0.170883 Eh
Thermal correction to Energy 0.181025 Eh
Thermal correction to Enthalpy 0.181970 Eh
Thermal correction to Gibbs Free Energy 0.134173 Eh
Sum of electronic and zero-point Energies -348.498672 Eh
Sum of electronic and thermal Energies -348.488530 Eh
Sum of electronic and thermal Enthalpies -348.487585 Eh
Sum of electronic and thermal Free Energies -348.535382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 -2.8680 -0.1570 2.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6770 -54.7199 -46.9473 -3.3395 0.3187 0.6549

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