GENERAL INFO

Title: 000100990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.525631895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4656 -1.3428 0.4565 2.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0715 -85.0677 -78.8135 8.6524 -2.1338 3.0860

JOB |

Energies

Energy Value Units
SCF Done: -616.525580799 Eh
Zero-point correction 0.249450 Eh
Thermal correction to Energy 0.263001 Eh
Thermal correction to Enthalpy 0.263945 Eh
Thermal correction to Gibbs Free Energy 0.207366 Eh
Sum of electronic and zero-point Energies -616.276131 Eh
Sum of electronic and thermal Energies -616.262580 Eh
Sum of electronic and thermal Enthalpies -616.261636 Eh
Sum of electronic and thermal Free Energies -616.318215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4601 1.2690 0.6537 2.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0450 -84.1572 -79.8828 8.3380 3.4141 -3.9185

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