GENERAL INFO

Title: 000112323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 1
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: -541.324966033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8178 0.2111 1.2220 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0604 -77.6216 -74.9207 0.0063 -0.9909 -4.9062

JOB |

Energies

Energy Value Units
SCF Done: -541.325061286 Eh
Zero-point correction 0.245155 Eh
Thermal correction to Energy 0.258724 Eh
Thermal correction to Enthalpy 0.259668 Eh
Thermal correction to Gibbs Free Energy 0.204578 Eh
Sum of electronic and zero-point Energies -541.079906 Eh
Sum of electronic and thermal Energies -541.066337 Eh
Sum of electronic and thermal Enthalpies -541.065393 Eh
Sum of electronic and thermal Free Energies -541.120484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8850 0.1013 -1.1890 1.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9876 -74.6597 -77.8418 0.0444 0.5915 -4.8015

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