GENERAL INFO

Title: 000221738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130653
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: -616.524738517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0915 -1.1556 -0.1151 1.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1665 -83.2303 -86.4494 2.2737 0.6453 -0.2973

JOB |

Energies

Energy Value Units
SCF Done: -616.524721497 Eh
Zero-point correction 0.250086 Eh
Thermal correction to Energy 0.264239 Eh
Thermal correction to Enthalpy 0.265184 Eh
Thermal correction to Gibbs Free Energy 0.206739 Eh
Sum of electronic and zero-point Energies -616.274636 Eh
Sum of electronic and thermal Energies -616.260482 Eh
Sum of electronic and thermal Enthalpies -616.259538 Eh
Sum of electronic and thermal Free Energies -616.317983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0723 1.1137 0.3350 1.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2970 -82.8486 -86.3256 -2.1017 -1.5223 0.5227

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