GENERAL INFO

Title: 000094062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -923.771489100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9003 -2.7385 -0.1878 7.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4447 -113.4083 -121.4150 -20.1200 2.3307 1.4174

JOB |

Energies

Energy Value Units
SCF Done: -923.771478495 Eh
Zero-point correction 0.368910 Eh
Thermal correction to Energy 0.392240 Eh
Thermal correction to Enthalpy 0.393184 Eh
Thermal correction to Gibbs Free Energy 0.313668 Eh
Sum of electronic and zero-point Energies -923.402568 Eh
Sum of electronic and thermal Energies -923.379238 Eh
Sum of electronic and thermal Enthalpies -923.378294 Eh
Sum of electronic and thermal Free Energies -923.457810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4026 5.0951 0.0297 7.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4490 -126.1950 -121.5868 -14.3781 -0.0556 -0.1276

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