GENERAL INFO

Title: 000147207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78216
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: -1185.81881075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 -2.9324 0.1658 5.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7373 -145.4388 -140.5926 -2.7027 -2.1901 4.5432

JOB |

Energies

Energy Value Units
SCF Done: -1185.81879590 Eh
Zero-point correction 0.351885 Eh
Thermal correction to Energy 0.375551 Eh
Thermal correction to Enthalpy 0.376495 Eh
Thermal correction to Gibbs Free Energy 0.298142 Eh
Sum of electronic and zero-point Energies -1185.466911 Eh
Sum of electronic and thermal Energies -1185.443245 Eh
Sum of electronic and thermal Enthalpies -1185.442301 Eh
Sum of electronic and thermal Free Energies -1185.520653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2509 -3.3088 0.3477 5.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8956 -147.5062 -138.4507 -0.2548 -3.6370 -2.6665

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