GENERAL INFO

Title: 000135429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68942
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: -809.400146709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1555 1.4585 -0.0038 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2576 -117.5503 -111.1067 4.3557 -3.7779 -6.7368

JOB |

Energies

Energy Value Units
SCF Done: -809.400105892 Eh
Zero-point correction 0.336474 Eh
Thermal correction to Energy 0.356802 Eh
Thermal correction to Enthalpy 0.357746 Eh
Thermal correction to Gibbs Free Energy 0.285548 Eh
Sum of electronic and zero-point Energies -809.063632 Eh
Sum of electronic and thermal Energies -809.043304 Eh
Sum of electronic and thermal Enthalpies -809.042360 Eh
Sum of electronic and thermal Free Energies -809.114558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1451 -1.4657 0.0539 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9757 -117.1295 -111.6122 4.7945 3.4881 6.9166

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