GENERAL INFO

Title: 000138798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71795
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: -616.533457690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2484 2.6819 0.2309 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4551 -86.1544 -86.2590 -0.5299 -1.1622 0.5602

JOB |

Energies

Energy Value Units
SCF Done: -616.533463126 Eh
Zero-point correction 0.250177 Eh
Thermal correction to Energy 0.264332 Eh
Thermal correction to Enthalpy 0.265276 Eh
Thermal correction to Gibbs Free Energy 0.208132 Eh
Sum of electronic and zero-point Energies -616.283286 Eh
Sum of electronic and thermal Energies -616.269131 Eh
Sum of electronic and thermal Enthalpies -616.268187 Eh
Sum of electronic and thermal Free Energies -616.325331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 2.6795 -0.2277 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3748 -86.5424 -86.2718 0.2700 -1.1577 -0.4643

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