GENERAL INFO

Title: 000041447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -386.711635769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2115 0.2778 -1.4863 2.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6439 -52.2220 -54.0153 -1.6982 5.1713 0.3790

JOB |

Energies

Energy Value Units
SCF Done: -386.711677462 Eh
Zero-point correction 0.182883 Eh
Thermal correction to Energy 0.190286 Eh
Thermal correction to Enthalpy 0.191230 Eh
Thermal correction to Gibbs Free Energy 0.151025 Eh
Sum of electronic and zero-point Energies -386.528794 Eh
Sum of electronic and thermal Energies -386.521392 Eh
Sum of electronic and thermal Enthalpies -386.520448 Eh
Sum of electronic and thermal Free Energies -386.560652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3065 0.1203 1.3564 2.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6582 -51.9672 -53.3423 1.1149 4.6790 0.0776

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