GENERAL INFO

Title: 000112035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.211925764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1330 -1.8769 -2.8820 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3442 -105.9592 -106.3591 2.0367 0.1874 -10.8839

JOB |

Energies

Energy Value Units
SCF Done: -808.211956420 Eh
Zero-point correction 0.318520 Eh
Thermal correction to Energy 0.336269 Eh
Thermal correction to Enthalpy 0.337214 Eh
Thermal correction to Gibbs Free Energy 0.272579 Eh
Sum of electronic and zero-point Energies -807.893436 Eh
Sum of electronic and thermal Energies -807.875687 Eh
Sum of electronic and thermal Enthalpies -807.874743 Eh
Sum of electronic and thermal Free Energies -807.939377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3054 -1.8372 -2.8944 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6693 -105.3641 -106.5021 2.7360 1.1830 -10.6642

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