GENERAL INFO

Title: 000276534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.255741053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5372 -0.1584 1.6420 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9316 -96.7263 -100.4340 -7.1869 0.3373 8.3096

JOB |

Energies

Energy Value Units
SCF Done: -807.255721342 Eh
Zero-point correction 0.309754 Eh
Thermal correction to Energy 0.327611 Eh
Thermal correction to Enthalpy 0.328555 Eh
Thermal correction to Gibbs Free Energy 0.262687 Eh
Sum of electronic and zero-point Energies -806.945967 Eh
Sum of electronic and thermal Energies -806.928110 Eh
Sum of electronic and thermal Enthalpies -806.927166 Eh
Sum of electronic and thermal Free Energies -806.993034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3159 1.2169 -1.3679 2.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8656 -97.9355 -105.3003 0.5006 -5.1174 -5.5544

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