GENERAL INFO

Title: 000165532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103805
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: -575.288487108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 -1.9614 -0.4199 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4974 -63.0228 -76.0395 3.7933 -0.4729 0.3790

JOB |

Energies

Energy Value Units
SCF Done: -575.288475336 Eh
Zero-point correction 0.205718 Eh
Thermal correction to Energy 0.219512 Eh
Thermal correction to Enthalpy 0.220457 Eh
Thermal correction to Gibbs Free Energy 0.164365 Eh
Sum of electronic and zero-point Energies -575.082758 Eh
Sum of electronic and thermal Energies -575.068963 Eh
Sum of electronic and thermal Enthalpies -575.068019 Eh
Sum of electronic and thermal Free Energies -575.124110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3519 1.7345 0.0598 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1607 -65.3227 -74.8660 -3.4884 -0.5315 -3.2228

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