GENERAL INFO

Title: 000084166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55040
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: -575.322967562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 -0.4416 -1.2283 1.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7530 -67.5461 -65.9068 0.3390 -4.1006 0.4395

JOB |

Energies

Energy Value Units
SCF Done: -575.322909527 Eh
Zero-point correction 0.206031 Eh
Thermal correction to Energy 0.220147 Eh
Thermal correction to Enthalpy 0.221091 Eh
Thermal correction to Gibbs Free Energy 0.163264 Eh
Sum of electronic and zero-point Energies -575.116878 Eh
Sum of electronic and thermal Energies -575.102763 Eh
Sum of electronic and thermal Enthalpies -575.101819 Eh
Sum of electronic and thermal Free Energies -575.159646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6273 0.0267 1.1806 1.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9479 -57.7031 -66.7208 2.3079 -0.4102 -3.5406

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