GENERAL INFO

Title: 000079739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 4
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: -575.293109799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7327 0.1402 1.1029 2.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0304 -68.4749 -62.9154 -0.9785 -0.0803 7.4276

JOB |

Energies

Energy Value Units
SCF Done: -575.293130245 Eh
Zero-point correction 0.209129 Eh
Thermal correction to Energy 0.221466 Eh
Thermal correction to Enthalpy 0.222410 Eh
Thermal correction to Gibbs Free Energy 0.171604 Eh
Sum of electronic and zero-point Energies -575.084001 Eh
Sum of electronic and thermal Energies -575.071664 Eh
Sum of electronic and thermal Enthalpies -575.070720 Eh
Sum of electronic and thermal Free Energies -575.121526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 -0.2052 1.0672 2.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1469 -67.1392 -64.2096 -1.0428 -0.0573 -7.7979

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