GENERAL INFO

Title: 000234690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138009
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: -770.133347115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6058 -0.4512 -0.5111 1.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5097 -96.9910 -104.5284 -10.2132 -4.5082 5.9298

JOB |

Energies

Energy Value Units
SCF Done: -770.133277544 Eh
Zero-point correction 0.311018 Eh
Thermal correction to Energy 0.327461 Eh
Thermal correction to Enthalpy 0.328405 Eh
Thermal correction to Gibbs Free Energy 0.268093 Eh
Sum of electronic and zero-point Energies -769.822260 Eh
Sum of electronic and thermal Energies -769.805817 Eh
Sum of electronic and thermal Enthalpies -769.804873 Eh
Sum of electronic and thermal Free Energies -769.865185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5973 -0.6802 0.1698 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5507 -98.0496 -103.8728 -8.9198 6.7618 -6.1679

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