GENERAL INFO

Title: 000275355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O8
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: -1302.93725292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.1707 0.0007 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5814 -150.9687 -169.9594 0.0023 5.9808 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1302.93724426 Eh
Zero-point correction 0.442859 Eh
Thermal correction to Energy 0.472519 Eh
Thermal correction to Enthalpy 0.473463 Eh
Thermal correction to Gibbs Free Energy 0.379856 Eh
Sum of electronic and zero-point Energies -1302.494385 Eh
Sum of electronic and thermal Energies -1302.464725 Eh
Sum of electronic and thermal Enthalpies -1302.463781 Eh
Sum of electronic and thermal Free Energies -1302.557388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.1708 0.0000 2.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4627 -151.0182 -170.0779 0.0008 -5.3269 0.0002

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