GENERAL INFO

Title: 000066019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39726
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: -576.460674871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1572 1.3319 2.2085 2.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3026 -60.8893 -72.1566 -1.8552 -4.6549 2.5613

JOB |

Energies

Energy Value Units
SCF Done: -576.460675600 Eh
Zero-point correction 0.228197 Eh
Thermal correction to Energy 0.242994 Eh
Thermal correction to Enthalpy 0.243938 Eh
Thermal correction to Gibbs Free Energy 0.185580 Eh
Sum of electronic and zero-point Energies -576.232479 Eh
Sum of electronic and thermal Energies -576.217682 Eh
Sum of electronic and thermal Enthalpies -576.216738 Eh
Sum of electronic and thermal Free Energies -576.275095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0987 1.8005 1.8503 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1346 -60.6989 -72.6137 -2.8987 -4.2125 -0.3670

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