GENERAL INFO

Title: 000277109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.997827055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7540 0.2351 5.8301 6.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1709 -87.1687 -103.7595 2.2118 -7.0075 -1.2043

JOB |

Energies

Energy Value Units
SCF Done: -767.997833183 Eh
Zero-point correction 0.278830 Eh
Thermal correction to Energy 0.296107 Eh
Thermal correction to Enthalpy 0.297052 Eh
Thermal correction to Gibbs Free Energy 0.233322 Eh
Sum of electronic and zero-point Energies -767.719003 Eh
Sum of electronic and thermal Energies -767.701726 Eh
Sum of electronic and thermal Enthalpies -767.700782 Eh
Sum of electronic and thermal Free Energies -767.764511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3994 0.9375 5.9157 6.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4449 -88.9783 -103.2479 2.3265 -6.1901 -2.7718

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