GENERAL INFO

Title: 000277102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -694.020517490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7399 1.4186 -0.5794 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2913 -88.6394 -90.5466 -1.5005 -3.6636 6.1634

JOB |

Energies

Energy Value Units
SCF Done: -694.020512137 Eh
Zero-point correction 0.301902 Eh
Thermal correction to Energy 0.317614 Eh
Thermal correction to Enthalpy 0.318558 Eh
Thermal correction to Gibbs Free Energy 0.260177 Eh
Sum of electronic and zero-point Energies -693.718610 Eh
Sum of electronic and thermal Energies -693.702898 Eh
Sum of electronic and thermal Enthalpies -693.701954 Eh
Sum of electronic and thermal Free Energies -693.760335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7009 1.4532 0.5420 1.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1926 -89.1513 -90.1977 1.8261 -3.7482 -6.2040

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