GENERAL INFO

Title: 000246539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149697
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: -770.133508876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6344 1.6270 -1.8769 3.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2023 -98.6112 -98.9904 -11.4510 7.6287 -4.7828

JOB |

Energies

Energy Value Units
SCF Done: -770.133483127 Eh
Zero-point correction 0.308763 Eh
Thermal correction to Energy 0.328129 Eh
Thermal correction to Enthalpy 0.329073 Eh
Thermal correction to Gibbs Free Energy 0.259307 Eh
Sum of electronic and zero-point Energies -769.824721 Eh
Sum of electronic and thermal Energies -769.805354 Eh
Sum of electronic and thermal Enthalpies -769.804410 Eh
Sum of electronic and thermal Free Energies -769.874176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7255 1.8208 -1.5388 3.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5796 -96.8200 -99.7666 -12.2494 5.3570 -5.0909

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