GENERAL INFO

Title: 000175740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106998
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: -808.188279071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9075 0.0145 -0.0150 3.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7696 -104.1193 -112.7101 -0.2485 1.3399 -1.3302

JOB |

Energies

Energy Value Units
SCF Done: -808.188279152 Eh
Zero-point correction 0.317026 Eh
Thermal correction to Energy 0.331323 Eh
Thermal correction to Enthalpy 0.332267 Eh
Thermal correction to Gibbs Free Energy 0.276906 Eh
Sum of electronic and zero-point Energies -807.871253 Eh
Sum of electronic and thermal Energies -807.856957 Eh
Sum of electronic and thermal Enthalpies -807.856012 Eh
Sum of electronic and thermal Free Energies -807.911373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9076 0.0030 -0.0137 3.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7906 -104.1535 -112.6516 0.3568 -1.6169 -1.4522

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