GENERAL INFO

Title: 000240214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.858210220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2818 -108.6897 -116.1437 4.5503 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -848.858212850 Eh
Zero-point correction 0.380803 Eh
Thermal correction to Energy 0.400856 Eh
Thermal correction to Enthalpy 0.401800 Eh
Thermal correction to Gibbs Free Energy 0.335219 Eh
Sum of electronic and zero-point Energies -848.477409 Eh
Sum of electronic and thermal Energies -848.457357 Eh
Sum of electronic and thermal Enthalpies -848.456412 Eh
Sum of electronic and thermal Free Energies -848.522993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2968 -108.6745 -116.1437 -4.5825 0.0001 -0.0003

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