GENERAL INFO

Title: 000061008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.293409457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3075 -1.2489 0.0108 4.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7346 -80.1218 -86.7513 -19.9578 0.2813 0.1163

JOB |

Energies

Energy Value Units
SCF Done: -615.293419175 Eh
Zero-point correction 0.227233 Eh
Thermal correction to Energy 0.241645 Eh
Thermal correction to Enthalpy 0.242590 Eh
Thermal correction to Gibbs Free Energy 0.184529 Eh
Sum of electronic and zero-point Energies -615.066186 Eh
Sum of electronic and thermal Energies -615.051774 Eh
Sum of electronic and thermal Enthalpies -615.050830 Eh
Sum of electronic and thermal Free Energies -615.108890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2904 -1.3069 0.0061 4.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8056 -80.6521 -86.7500 19.7808 0.0288 0.0234

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