GENERAL INFO

Title: 000278962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175738
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: -847.679485813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 -0.2202 -2.0621 2.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7307 -109.7936 -115.4198 2.8806 -0.1291 1.4769

JOB |

Energies

Energy Value Units
SCF Done: -847.679441420 Eh
Zero-point correction 0.355900 Eh
Thermal correction to Energy 0.378387 Eh
Thermal correction to Enthalpy 0.379331 Eh
Thermal correction to Gibbs Free Energy 0.301767 Eh
Sum of electronic and zero-point Energies -847.323542 Eh
Sum of electronic and thermal Energies -847.301055 Eh
Sum of electronic and thermal Enthalpies -847.300111 Eh
Sum of electronic and thermal Free Energies -847.377674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2358 -0.0240 -2.0633 2.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1752 -101.4291 -116.0742 -10.7552 0.5574 1.2868

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