GENERAL INFO

Title: 000236101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.535892853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2726 -1.4571 -0.1982 1.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9221 -83.2658 -86.1255 2.2277 0.0259 0.4927

JOB |

Energies

Energy Value Units
SCF Done: -616.535841769 Eh
Zero-point correction 0.249283 Eh
Thermal correction to Energy 0.264123 Eh
Thermal correction to Enthalpy 0.265067 Eh
Thermal correction to Gibbs Free Energy 0.206819 Eh
Sum of electronic and zero-point Energies -616.286558 Eh
Sum of electronic and thermal Energies -616.271719 Eh
Sum of electronic and thermal Enthalpies -616.270775 Eh
Sum of electronic and thermal Free Energies -616.329023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 -1.4598 -0.0006 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8835 -83.1335 -86.2104 -1.4593 0.0037 -0.0160

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