GENERAL INFO

Title: 000056018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36749
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: -348.658204894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1761 2.7648 0.9656 3.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0414 -51.3814 -49.0255 9.9207 2.7013 -0.1410

JOB |

Energies

Energy Value Units
SCF Done: -348.658174519 Eh
Zero-point correction 0.170421 Eh
Thermal correction to Energy 0.180616 Eh
Thermal correction to Enthalpy 0.181560 Eh
Thermal correction to Gibbs Free Energy 0.133303 Eh
Sum of electronic and zero-point Energies -348.487753 Eh
Sum of electronic and thermal Energies -348.477559 Eh
Sum of electronic and thermal Enthalpies -348.476614 Eh
Sum of electronic and thermal Free Energies -348.524871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1605 -2.9320 -0.1306 3.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0895 -51.1913 -49.3219 10.4454 1.2160 -1.2069

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