GENERAL INFO

Title: 000181604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -731.813159482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 -0.4415 -0.7086 0.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0987 -99.7189 -102.4290 -6.6148 5.8357 0.2305

JOB |

Energies

Energy Value Units
SCF Done: -731.813108281 Eh
Zero-point correction 0.287668 Eh
Thermal correction to Energy 0.304817 Eh
Thermal correction to Enthalpy 0.305761 Eh
Thermal correction to Gibbs Free Energy 0.238999 Eh
Sum of electronic and zero-point Energies -731.525440 Eh
Sum of electronic and thermal Energies -731.508291 Eh
Sum of electronic and thermal Enthalpies -731.507347 Eh
Sum of electronic and thermal Free Energies -731.574109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1631 0.3161 0.7714 0.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4453 -99.5659 -102.2494 7.6823 -4.6635 0.5275

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