GENERAL INFO

Title: 000242140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.703964366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.9449 -0.9271 2.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9095 -112.0141 -112.3214 5.5554 10.8870 -0.1312

JOB |

Energies

Energy Value Units
SCF Done: -847.703779474 Eh
Zero-point correction 0.355184 Eh
Thermal correction to Energy 0.376593 Eh
Thermal correction to Enthalpy 0.377537 Eh
Thermal correction to Gibbs Free Energy 0.302616 Eh
Sum of electronic and zero-point Energies -847.348595 Eh
Sum of electronic and thermal Energies -847.327186 Eh
Sum of electronic and thermal Enthalpies -847.326242 Eh
Sum of electronic and thermal Free Energies -847.401163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 2.1541 -0.0052 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2424 -111.6540 -113.0419 -0.1293 11.8516 -0.0954

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