GENERAL INFO

Title: 000256604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O6
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: -1070.44969647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 5.8180 -0.1820 5.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5218 -106.9364 -130.9796 -0.1294 -2.9218 0.2983

JOB |

Energies

Energy Value Units
SCF Done: -1070.44967854 Eh
Zero-point correction 0.310436 Eh
Thermal correction to Energy 0.331643 Eh
Thermal correction to Enthalpy 0.332588 Eh
Thermal correction to Gibbs Free Energy 0.260697 Eh
Sum of electronic and zero-point Energies -1070.139243 Eh
Sum of electronic and thermal Energies -1070.118035 Eh
Sum of electronic and thermal Enthalpies -1070.117091 Eh
Sum of electronic and thermal Free Energies -1070.188982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 5.8214 0.0045 5.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2059 -106.0452 -130.2526 0.0001 -4.4623 -0.0027

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