GENERAL INFO

Title: 000223047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O6
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: -1150.18315196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0607 -2.7398 0.4198 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3922 -149.8875 -134.8375 16.4574 -13.1873 2.9745

JOB |

Energies

Energy Value Units
SCF Done: -1150.18319692 Eh
Zero-point correction 0.388732 Eh
Thermal correction to Energy 0.414510 Eh
Thermal correction to Enthalpy 0.415454 Eh
Thermal correction to Gibbs Free Energy 0.331646 Eh
Sum of electronic and zero-point Energies -1149.794465 Eh
Sum of electronic and thermal Energies -1149.768687 Eh
Sum of electronic and thermal Enthalpies -1149.767743 Eh
Sum of electronic and thermal Free Energies -1149.851551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1082 2.6502 -0.7502 2.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3331 -149.1874 -136.8895 -14.0640 14.8525 5.6257

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