GENERAL INFO

Title: 000137645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -426.008274243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6619 0.6867 0.0776 3.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1555 -58.7326 -59.0678 -2.5930 -0.2937 -0.4900

JOB |

Energies

Energy Value Units
SCF Done: -426.008366593 Eh
Zero-point correction 0.212158 Eh
Thermal correction to Energy 0.220788 Eh
Thermal correction to Enthalpy 0.221732 Eh
Thermal correction to Gibbs Free Energy 0.178775 Eh
Sum of electronic and zero-point Energies -425.796208 Eh
Sum of electronic and thermal Energies -425.787579 Eh
Sum of electronic and thermal Enthalpies -425.786635 Eh
Sum of electronic and thermal Free Energies -425.829592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6388 0.7946 0.1135 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2574 -58.8957 -59.0832 -3.0657 -0.3643 -0.5038

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