GENERAL INFO

Title: 000080394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50693
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: -616.494106005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5008 -2.2146 0.3478 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5748 -78.6373 -86.7109 -3.3913 2.1438 2.4234

JOB |

Energies

Energy Value Units
SCF Done: -616.494109123 Eh
Zero-point correction 0.253081 Eh
Thermal correction to Energy 0.266047 Eh
Thermal correction to Enthalpy 0.266991 Eh
Thermal correction to Gibbs Free Energy 0.214075 Eh
Sum of electronic and zero-point Energies -616.241028 Eh
Sum of electronic and thermal Energies -616.228062 Eh
Sum of electronic and thermal Enthalpies -616.227118 Eh
Sum of electronic and thermal Free Energies -616.280035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 2.2251 0.4010 2.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9421 -78.3184 -86.8686 -3.0568 -2.2040 -2.1568

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