GENERAL INFO

Title: 000163312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101022
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: -731.884811518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3433 -1.0828 -0.5477 1.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3292 -100.6210 -99.2531 -5.8276 -1.9356 -0.3213

JOB |

Energies

Energy Value Units
SCF Done: -731.884819396 Eh
Zero-point correction 0.292211 Eh
Thermal correction to Energy 0.308423 Eh
Thermal correction to Enthalpy 0.309367 Eh
Thermal correction to Gibbs Free Energy 0.246726 Eh
Sum of electronic and zero-point Energies -731.592608 Eh
Sum of electronic and thermal Energies -731.576397 Eh
Sum of electronic and thermal Enthalpies -731.575453 Eh
Sum of electronic and thermal Free Energies -731.638093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3644 1.1190 0.4031 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4673 -100.2528 -99.2250 6.0834 1.0246 -0.1472

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