GENERAL INFO

Title: 000056738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -576.447167182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1741 -0.3024 -0.0077 0.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7885 -65.8388 -69.2380 -4.0478 3.9121 4.5704

JOB |

Energies

Energy Value Units
SCF Done: -576.447165598 Eh
Zero-point correction 0.228620 Eh
Thermal correction to Energy 0.243409 Eh
Thermal correction to Enthalpy 0.244353 Eh
Thermal correction to Gibbs Free Energy 0.185040 Eh
Sum of electronic and zero-point Energies -576.218546 Eh
Sum of electronic and thermal Energies -576.203756 Eh
Sum of electronic and thermal Enthalpies -576.202812 Eh
Sum of electronic and thermal Free Energies -576.262125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1783 0.3000 -0.0056 0.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6743 -65.8968 -69.3047 -3.8771 -3.8747 -4.6005

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