GENERAL INFO

Title: 000167624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103348
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: -575.331947272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 0.9664 3.0845 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5978 -64.4956 -68.7426 4.3086 -0.4361 1.1196

JOB |

Energies

Energy Value Units
SCF Done: -575.331959550 Eh
Zero-point correction 0.205860 Eh
Thermal correction to Energy 0.219292 Eh
Thermal correction to Enthalpy 0.220236 Eh
Thermal correction to Gibbs Free Energy 0.167379 Eh
Sum of electronic and zero-point Energies -575.126099 Eh
Sum of electronic and thermal Energies -575.112668 Eh
Sum of electronic and thermal Enthalpies -575.111724 Eh
Sum of electronic and thermal Free Energies -575.164581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9110 0.3562 3.1463 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0210 -65.9142 -67.7998 4.4237 0.7103 2.2395

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