GENERAL INFO

Title: 000260153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.126447611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4056 -0.7285 1.4566 2.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9884 -95.9379 -100.0614 4.4725 4.2877 5.2442

JOB |

Energies

Energy Value Units
SCF Done: -770.126438605 Eh
Zero-point correction 0.312945 Eh
Thermal correction to Energy 0.329864 Eh
Thermal correction to Enthalpy 0.330808 Eh
Thermal correction to Gibbs Free Energy 0.269086 Eh
Sum of electronic and zero-point Energies -769.813494 Eh
Sum of electronic and thermal Energies -769.796575 Eh
Sum of electronic and thermal Enthalpies -769.795631 Eh
Sum of electronic and thermal Free Energies -769.857352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4943 -0.1961 1.5357 2.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2271 -92.9745 -103.3478 6.5087 -0.9472 0.6811

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