GENERAL INFO

Title: 000263193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O5
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: -843.122637202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 1.3949 4.9653 5.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6770 -93.9468 -107.8714 1.2552 -6.2518 -5.7105

JOB |

Energies

Energy Value Units
SCF Done: -843.122659651 Eh
Zero-point correction 0.285829 Eh
Thermal correction to Energy 0.304040 Eh
Thermal correction to Enthalpy 0.304984 Eh
Thermal correction to Gibbs Free Energy 0.237739 Eh
Sum of electronic and zero-point Energies -842.836831 Eh
Sum of electronic and thermal Energies -842.818619 Eh
Sum of electronic and thermal Enthalpies -842.817675 Eh
Sum of electronic and thermal Free Energies -842.884920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6879 -1.5063 -4.8805 5.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4440 -94.1318 -107.6371 -0.9376 7.1019 -5.9126

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