GENERAL INFO

Title: 000176649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105719
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: -808.220921949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8510 -0.1496 -2.5138 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9812 -101.4007 -115.3152 7.7137 -8.0413 2.4814

JOB |

Energies

Energy Value Units
SCF Done: -808.220892608 Eh
Zero-point correction 0.317211 Eh
Thermal correction to Energy 0.334765 Eh
Thermal correction to Enthalpy 0.335709 Eh
Thermal correction to Gibbs Free Energy 0.272662 Eh
Sum of electronic and zero-point Energies -807.903682 Eh
Sum of electronic and thermal Energies -807.886128 Eh
Sum of electronic and thermal Enthalpies -807.885183 Eh
Sum of electronic and thermal Free Energies -807.948230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9069 -0.2468 -2.4637 3.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6371 -101.2126 -115.7927 7.3846 -8.2689 1.9879

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