GENERAL INFO

Title: 000053422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 7
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: -1266.90063259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6249 -1.7228 0.4474 2.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3178 -140.1617 -161.0853 -2.0550 6.7770 -0.2599

JOB |

Energies

Energy Value Units
SCF Done: -1266.90064507 Eh
Zero-point correction 0.470654 Eh
Thermal correction to Energy 0.496616 Eh
Thermal correction to Enthalpy 0.497560 Eh
Thermal correction to Gibbs Free Energy 0.413670 Eh
Sum of electronic and zero-point Energies -1266.429991 Eh
Sum of electronic and thermal Energies -1266.404029 Eh
Sum of electronic and thermal Enthalpies -1266.403085 Eh
Sum of electronic and thermal Free Energies -1266.486975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6526 -1.7019 -0.4261 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2194 -140.2109 -161.0438 2.4761 6.7694 -0.1606

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