GENERAL INFO

Title: 000249231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153488
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: -847.735438853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.8173 0.0006 1.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7266 -109.9818 -113.4326 -0.0042 -13.9121 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -847.735478487 Eh
Zero-point correction 0.360020 Eh
Thermal correction to Energy 0.380798 Eh
Thermal correction to Enthalpy 0.381742 Eh
Thermal correction to Gibbs Free Energy 0.307045 Eh
Sum of electronic and zero-point Energies -847.375459 Eh
Sum of electronic and thermal Energies -847.354681 Eh
Sum of electronic and thermal Enthalpies -847.353737 Eh
Sum of electronic and thermal Free Energies -847.428433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.8169 -0.0015 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5571 -109.4099 -115.5981 0.0105 12.7023 -0.0032

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