GENERAL INFO

Title: 000285602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.718934500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9123 0.2707 1.1886 1.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0585 -110.2925 -111.0678 -4.6464 4.2686 2.4123

JOB |

Energies

Energy Value Units
SCF Done: -847.718948378 Eh
Zero-point correction 0.359671 Eh
Thermal correction to Energy 0.380889 Eh
Thermal correction to Enthalpy 0.381833 Eh
Thermal correction to Gibbs Free Energy 0.301920 Eh
Sum of electronic and zero-point Energies -847.359278 Eh
Sum of electronic and thermal Energies -847.338060 Eh
Sum of electronic and thermal Enthalpies -847.337116 Eh
Sum of electronic and thermal Free Energies -847.417028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9449 0.3618 -1.1380 1.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6060 -109.8315 -111.4712 4.8673 5.5745 -1.9836

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