GENERAL INFO

Title: 000222220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O6
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: -1189.48535465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2166 1.3251 -1.1015 2.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7532 -143.8197 -148.7146 0.2946 13.3972 -1.8288

JOB |

Energies

Energy Value Units
SCF Done: -1189.48538549 Eh
Zero-point correction 0.416754 Eh
Thermal correction to Energy 0.444704 Eh
Thermal correction to Enthalpy 0.445648 Eh
Thermal correction to Gibbs Free Energy 0.352468 Eh
Sum of electronic and zero-point Energies -1189.068632 Eh
Sum of electronic and thermal Energies -1189.040681 Eh
Sum of electronic and thermal Enthalpies -1189.039737 Eh
Sum of electronic and thermal Free Energies -1189.132918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4529 -1.2948 -0.4318 2.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9329 -141.3399 -148.4068 -7.6189 -13.7188 1.6283

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