GENERAL INFO

Title: 000278215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3
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: -771.369367385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6368 1.3434 -0.9584 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3122 -102.5535 -106.3502 8.6840 -5.9281 -3.4415

JOB |

Energies

Energy Value Units
SCF Done: -771.369307341 Eh
Zero-point correction 0.334786 Eh
Thermal correction to Energy 0.352260 Eh
Thermal correction to Enthalpy 0.353204 Eh
Thermal correction to Gibbs Free Energy 0.290325 Eh
Sum of electronic and zero-point Energies -771.034521 Eh
Sum of electronic and thermal Energies -771.017048 Eh
Sum of electronic and thermal Enthalpies -771.016104 Eh
Sum of electronic and thermal Free Energies -771.078982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4708 -1.5986 1.1613 3.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7157 -105.2414 -105.7618 -8.0240 7.3394 -2.8271

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