GENERAL INFO

Title: 000221048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O6
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: -1072.75931994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0969 -0.0046 -0.2497 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8047 -97.5332 -136.2477 2.9864 -4.3183 -8.8373

JOB |

Energies

Energy Value Units
SCF Done: -1072.75924475 Eh
Zero-point correction 0.352663 Eh
Thermal correction to Energy 0.376408 Eh
Thermal correction to Enthalpy 0.377352 Eh
Thermal correction to Gibbs Free Energy 0.296156 Eh
Sum of electronic and zero-point Energies -1072.406582 Eh
Sum of electronic and thermal Energies -1072.382837 Eh
Sum of electronic and thermal Enthalpies -1072.381893 Eh
Sum of electronic and thermal Free Energies -1072.463089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2331 -2.6397 -1.0775 3.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7628 -133.0137 -136.3148 14.8703 -4.9885 0.8966

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