GENERAL INFO

Title: 000031829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1108.69077793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6492 3.3742 1.6541 4.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8757 -127.8654 -127.0204 7.1341 3.5660 -7.0244

JOB |

Energies

Energy Value Units
SCF Done: -1108.69075185 Eh
Zero-point correction 0.333077 Eh
Thermal correction to Energy 0.354544 Eh
Thermal correction to Enthalpy 0.355488 Eh
Thermal correction to Gibbs Free Energy 0.286053 Eh
Sum of electronic and zero-point Energies -1108.357675 Eh
Sum of electronic and thermal Energies -1108.336208 Eh
Sum of electronic and thermal Enthalpies -1108.335264 Eh
Sum of electronic and thermal Free Energies -1108.404699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6393 3.4920 -1.4007 4.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7255 -127.8182 -127.0237 -6.5725 4.4043 7.4192

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