GENERAL INFO

Title: 000177107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1185.84952349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8741 -6.5636 7.5066 10.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5237 -145.4702 -154.6523 -0.2626 14.7993 8.1830

JOB |

Energies

Energy Value Units
SCF Done: -1185.84951178 Eh
Zero-point correction 0.359036 Eh
Thermal correction to Energy 0.378674 Eh
Thermal correction to Enthalpy 0.379618 Eh
Thermal correction to Gibbs Free Energy 0.311969 Eh
Sum of electronic and zero-point Energies -1185.490475 Eh
Sum of electronic and thermal Energies -1185.470838 Eh
Sum of electronic and thermal Enthalpies -1185.469894 Eh
Sum of electronic and thermal Free Energies -1185.537543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7230 -9.4124 3.4165 10.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5929 -154.5013 -146.4046 -6.7683 12.7447 8.3181

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