GENERAL INFO

Title: 000296978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O
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: -386.715088354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 1.4511 -1.1717 2.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2808 -57.4937 -53.3494 3.1843 -2.3719 4.2236

JOB |

Energies

Energy Value Units
SCF Done: -386.715040564 Eh
Zero-point correction 0.180691 Eh
Thermal correction to Energy 0.188831 Eh
Thermal correction to Enthalpy 0.189776 Eh
Thermal correction to Gibbs Free Energy 0.148879 Eh
Sum of electronic and zero-point Energies -386.534349 Eh
Sum of electronic and thermal Energies -386.526209 Eh
Sum of electronic and thermal Enthalpies -386.525265 Eh
Sum of electronic and thermal Free Energies -386.566162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0716 -1.5170 1.1682 2.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8286 -57.8996 -53.2577 -2.9739 2.0616 4.2977

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