GENERAL INFO

Title: 000160573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 7
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: -1145.65541562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0288 -0.5785 -3.2638 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9954 -137.3645 -141.0691 4.8119 23.8960 -9.9636

JOB |

Energies

Energy Value Units
SCF Done: -1145.65542803 Eh
Zero-point correction 0.320485 Eh
Thermal correction to Energy 0.340763 Eh
Thermal correction to Enthalpy 0.341707 Eh
Thermal correction to Gibbs Free Energy 0.270369 Eh
Sum of electronic and zero-point Energies -1145.334943 Eh
Sum of electronic and thermal Energies -1145.314665 Eh
Sum of electronic and thermal Enthalpies -1145.313721 Eh
Sum of electronic and thermal Free Energies -1145.385059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0660 -1.1053 -3.1000 3.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1549 -140.7082 -137.2556 8.1580 22.9812 -10.1634

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