GENERAL INFO

Title: 000181105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106362
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: -731.877998644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0536 -1.8395 0.0852 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7472 -97.6352 -104.0118 -0.2066 0.6362 -0.7171

JOB |

Energies

Energy Value Units
SCF Done: -731.878034560 Eh
Zero-point correction 0.292379 Eh
Thermal correction to Energy 0.308415 Eh
Thermal correction to Enthalpy 0.309359 Eh
Thermal correction to Gibbs Free Energy 0.250529 Eh
Sum of electronic and zero-point Energies -731.585656 Eh
Sum of electronic and thermal Energies -731.569620 Eh
Sum of electronic and thermal Enthalpies -731.568676 Eh
Sum of electronic and thermal Free Energies -731.627506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1097 -1.8069 -0.0706 2.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6455 -97.8125 -103.9998 0.3929 0.7410 0.7373

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