GENERAL INFO

Title: 000097791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -694.998927525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7846 -0.4683 0.0464 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3256 -94.2174 -94.5589 -2.5043 -1.4808 -2.9431

JOB |

Energies

Energy Value Units
SCF Done: -694.998938867 Eh
Zero-point correction 0.308183 Eh
Thermal correction to Energy 0.324054 Eh
Thermal correction to Enthalpy 0.324998 Eh
Thermal correction to Gibbs Free Energy 0.265042 Eh
Sum of electronic and zero-point Energies -694.690756 Eh
Sum of electronic and thermal Energies -694.674885 Eh
Sum of electronic and thermal Enthalpies -694.673941 Eh
Sum of electronic and thermal Free Energies -694.733897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7737 0.5120 0.1527 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9413 -93.3906 -95.5205 -2.0994 1.4181 2.9070

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