GENERAL INFO

Title: 000237531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154154
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: -847.722214245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9531 -1.8300 0.7521 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7734 -113.3027 -100.9556 8.5503 -0.0616 3.4217

JOB |

Energies

Energy Value Units
SCF Done: -847.722211821 Eh
Zero-point correction 0.360276 Eh
Thermal correction to Energy 0.380796 Eh
Thermal correction to Enthalpy 0.381740 Eh
Thermal correction to Gibbs Free Energy 0.309312 Eh
Sum of electronic and zero-point Energies -847.361936 Eh
Sum of electronic and thermal Energies -847.341416 Eh
Sum of electronic and thermal Enthalpies -847.340472 Eh
Sum of electronic and thermal Free Energies -847.412900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7703 2.9702 -0.8237 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8426 -111.2858 -104.4157 9.2386 -5.3523 1.4332

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