GENERAL INFO

Title: 000220138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.667628440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 1.9765 -0.0058 1.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4020 -95.7059 -109.0226 -0.0201 -1.1628 -0.0620

JOB |

Energies

Energy Value Units
SCF Done: -809.667622811 Eh
Zero-point correction 0.351356 Eh
Thermal correction to Energy 0.372693 Eh
Thermal correction to Enthalpy 0.373637 Eh
Thermal correction to Gibbs Free Energy 0.299429 Eh
Sum of electronic and zero-point Energies -809.316266 Eh
Sum of electronic and thermal Energies -809.294930 Eh
Sum of electronic and thermal Enthalpies -809.293986 Eh
Sum of electronic and thermal Free Energies -809.368194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9760 0.0036 -0.0030 1.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6496 -99.2874 -109.1378 -0.0083 0.0017 0.4855

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