GENERAL INFO

Title: 000109637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.775555719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3673 -1.3213 -0.8532 1.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9588 -91.3097 -91.8447 -1.4286 -0.8896 0.9522

JOB |

Energies

Energy Value Units
SCF Done: -655.775511535 Eh
Zero-point correction 0.277306 Eh
Thermal correction to Energy 0.294082 Eh
Thermal correction to Enthalpy 0.295026 Eh
Thermal correction to Gibbs Free Energy 0.228151 Eh
Sum of electronic and zero-point Energies -655.498206 Eh
Sum of electronic and thermal Energies -655.481430 Eh
Sum of electronic and thermal Enthalpies -655.480486 Eh
Sum of electronic and thermal Free Energies -655.547361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3773 1.5705 0.0207 1.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8292 -90.2739 -92.5421 1.4214 -0.3956 0.2183

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