GENERAL INFO

Title: 000153984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97954
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: -1185.89966431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6947 -1.6336 -1.4247 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1565 -157.4809 -145.6839 7.6337 4.6467 -9.2212

JOB |

Energies

Energy Value Units
SCF Done: -1185.89968939 Eh
Zero-point correction 0.347647 Eh
Thermal correction to Energy 0.371549 Eh
Thermal correction to Enthalpy 0.372493 Eh
Thermal correction to Gibbs Free Energy 0.292182 Eh
Sum of electronic and zero-point Energies -1185.552043 Eh
Sum of electronic and thermal Energies -1185.528141 Eh
Sum of electronic and thermal Enthalpies -1185.527196 Eh
Sum of electronic and thermal Free Energies -1185.607508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6445 -1.7882 1.2927 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9298 -159.0583 -144.7751 -6.7725 4.5130 8.8471

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