GENERAL INFO

Title: 000155063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96340
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: -847.553227329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 0.7389 -0.1922 2.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9135 -127.3093 -105.0745 -5.2495 1.8952 7.1588

JOB |

Energies

Energy Value Units
SCF Done: -847.553145190 Eh
Zero-point correction 0.359830 Eh
Thermal correction to Energy 0.379577 Eh
Thermal correction to Enthalpy 0.380521 Eh
Thermal correction to Gibbs Free Energy 0.307449 Eh
Sum of electronic and zero-point Energies -847.193315 Eh
Sum of electronic and thermal Energies -847.173569 Eh
Sum of electronic and thermal Enthalpies -847.172624 Eh
Sum of electronic and thermal Free Energies -847.245696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0549 -1.2843 0.1984 2.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1802 -124.1160 -105.1836 6.9795 -3.6805 6.6230

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