GENERAL INFO

Title: 000104900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.310217271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2113 0.8817 -0.7059 6.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2674 -108.0512 -111.8694 4.9844 -6.5337 -7.0920

JOB |

Energies

Energy Value Units
SCF Done: -809.310237154 Eh
Zero-point correction 0.333348 Eh
Thermal correction to Energy 0.354925 Eh
Thermal correction to Enthalpy 0.355869 Eh
Thermal correction to Gibbs Free Energy 0.279635 Eh
Sum of electronic and zero-point Energies -808.976889 Eh
Sum of electronic and thermal Energies -808.955313 Eh
Sum of electronic and thermal Enthalpies -808.954368 Eh
Sum of electronic and thermal Free Energies -809.030603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2217 0.9141 -0.5541 6.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1749 -107.3556 -113.1030 4.5688 -4.2120 -6.5044

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