GENERAL INFO

Title: 000163959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 8
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: -1339.75067951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9446 0.0183 -1.0227 3.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3060 -157.5180 -165.6239 -6.2259 2.9549 0.3389

JOB |

Energies

Energy Value Units
SCF Done: -1339.75058545 Eh
Zero-point correction 0.425639 Eh
Thermal correction to Energy 0.453135 Eh
Thermal correction to Enthalpy 0.454079 Eh
Thermal correction to Gibbs Free Energy 0.365013 Eh
Sum of electronic and zero-point Energies -1339.324946 Eh
Sum of electronic and thermal Energies -1339.297451 Eh
Sum of electronic and thermal Enthalpies -1339.296507 Eh
Sum of electronic and thermal Free Energies -1339.385572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8731 1.1992 -0.1723 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7027 -165.5350 -157.9549 -0.6297 -4.6827 1.0799

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