GENERAL INFO

Title: 000106712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 4
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: -847.615147206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6402 0.8635 1.7923 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3656 -109.0337 -116.1520 8.4226 -14.0429 4.5876

JOB |

Energies

Energy Value Units
SCF Done: -847.615162192 Eh
Zero-point correction 0.353889 Eh
Thermal correction to Energy 0.376305 Eh
Thermal correction to Enthalpy 0.377249 Eh
Thermal correction to Gibbs Free Energy 0.298135 Eh
Sum of electronic and zero-point Energies -847.261274 Eh
Sum of electronic and thermal Energies -847.238857 Eh
Sum of electronic and thermal Enthalpies -847.237913 Eh
Sum of electronic and thermal Free Energies -847.317027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6153 0.9329 -1.8084 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9757 -108.6678 -116.0089 -9.1525 -14.0319 -4.3667

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