GENERAL INFO

Title: 000146662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78534
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: -1185.84309924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 2.7360 -0.4176 5.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5511 -142.1327 -144.8287 -0.7739 0.5271 4.8690

JOB |

Energies

Energy Value Units
SCF Done: -1185.84314351 Eh
Zero-point correction 0.352371 Eh
Thermal correction to Energy 0.375689 Eh
Thermal correction to Enthalpy 0.376633 Eh
Thermal correction to Gibbs Free Energy 0.299957 Eh
Sum of electronic and zero-point Energies -1185.490773 Eh
Sum of electronic and thermal Energies -1185.467454 Eh
Sum of electronic and thermal Enthalpies -1185.466510 Eh
Sum of electronic and thermal Free Energies -1185.543186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0143 -2.6931 0.5894 5.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3088 -142.5907 -144.0034 1.0887 -2.3604 4.7494

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