GENERAL INFO

Title: 000252348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O6
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: -1185.88786131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0605 -1.5453 0.0167 1.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1738 -127.2415 -147.7924 -0.3744 -12.3865 -0.1167

JOB |

Energies

Energy Value Units
SCF Done: -1185.88784753 Eh
Zero-point correction 0.352953 Eh
Thermal correction to Energy 0.377102 Eh
Thermal correction to Enthalpy 0.378046 Eh
Thermal correction to Gibbs Free Energy 0.291203 Eh
Sum of electronic and zero-point Energies -1185.534895 Eh
Sum of electronic and thermal Energies -1185.510746 Eh
Sum of electronic and thermal Enthalpies -1185.509802 Eh
Sum of electronic and thermal Free Energies -1185.596645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -1.5467 -0.0139 1.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9754 -127.1480 -148.9910 -0.3361 -12.3436 -0.3622

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