GENERAL INFO

Title: 000018084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -651.427711217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9151 0.0388 -0.1107 0.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5753 -86.3882 -76.8275 7.7841 1.1563 -1.2500

JOB |

Energies

Energy Value Units
SCF Done: -651.427755245 Eh
Zero-point correction 0.216694 Eh
Thermal correction to Energy 0.231447 Eh
Thermal correction to Enthalpy 0.232391 Eh
Thermal correction to Gibbs Free Energy 0.172552 Eh
Sum of electronic and zero-point Energies -651.211061 Eh
Sum of electronic and thermal Energies -651.196308 Eh
Sum of electronic and thermal Enthalpies -651.195364 Eh
Sum of electronic and thermal Free Energies -651.255203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9143 0.0220 -0.1218 0.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7812 -86.5087 -76.6869 7.8967 -0.1872 0.2974

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