GENERAL INFO

Title: 000243717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147483
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: -847.731000770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 1.9402 0.0900 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7280 -94.9037 -118.0212 -0.2690 3.1528 0.9661

JOB |

Energies

Energy Value Units
SCF Done: -847.730970313 Eh
Zero-point correction 0.359656 Eh
Thermal correction to Energy 0.380558 Eh
Thermal correction to Enthalpy 0.381502 Eh
Thermal correction to Gibbs Free Energy 0.306012 Eh
Sum of electronic and zero-point Energies -847.371314 Eh
Sum of electronic and thermal Energies -847.350412 Eh
Sum of electronic and thermal Enthalpies -847.349468 Eh
Sum of electronic and thermal Free Energies -847.424958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 -0.0327 -0.0044 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0180 -103.5108 -118.2809 -0.0484 -0.0376 -2.6045

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