GENERAL INFO

Title: 000111141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 6
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: -1070.48523032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4859 0.0286 1.9870 2.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8097 -137.3724 -127.1108 -3.8276 9.0331 6.6149

JOB |

Energies

Energy Value Units
SCF Done: -1070.48523878 Eh
Zero-point correction 0.314524 Eh
Thermal correction to Energy 0.334776 Eh
Thermal correction to Enthalpy 0.335720 Eh
Thermal correction to Gibbs Free Energy 0.265129 Eh
Sum of electronic and zero-point Energies -1070.170715 Eh
Sum of electronic and thermal Energies -1070.150463 Eh
Sum of electronic and thermal Enthalpies -1070.149518 Eh
Sum of electronic and thermal Free Energies -1070.220110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5153 -0.0323 1.9646 2.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1217 -138.1289 -127.0026 -3.5477 7.8922 6.3175

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