GENERAL INFO

Title: 000070612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46935
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: -348.667396059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0519 3.1355 0.0576 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6229 -53.5902 -50.1355 5.1401 2.1345 0.3361

JOB |

Energies

Energy Value Units
SCF Done: -348.667385856 Eh
Zero-point correction 0.171746 Eh
Thermal correction to Energy 0.181536 Eh
Thermal correction to Enthalpy 0.182481 Eh
Thermal correction to Gibbs Free Energy 0.136041 Eh
Sum of electronic and zero-point Energies -348.495640 Eh
Sum of electronic and thermal Energies -348.485849 Eh
Sum of electronic and thermal Enthalpies -348.484905 Eh
Sum of electronic and thermal Free Energies -348.531345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2395 -3.0918 -0.4698 3.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9220 -54.2597 -50.2359 -4.8284 -2.7765 -0.4796

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