GENERAL INFO

Title: 000167616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103385
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: -1185.80702417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -1.8144 1.4179 2.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7781 -152.9464 -136.0978 -9.0672 6.7564 5.7366

JOB |

Energies

Energy Value Units
SCF Done: -1185.80702219 Eh
Zero-point correction 0.350531 Eh
Thermal correction to Energy 0.375188 Eh
Thermal correction to Enthalpy 0.376132 Eh
Thermal correction to Gibbs Free Energy 0.294820 Eh
Sum of electronic and zero-point Energies -1185.456491 Eh
Sum of electronic and thermal Energies -1185.431834 Eh
Sum of electronic and thermal Enthalpies -1185.430890 Eh
Sum of electronic and thermal Free Energies -1185.512202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 1.1323 -2.0055 2.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8623 -146.2475 -142.7425 6.0274 -9.6685 9.9114

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