GENERAL INFO

Title: 000287633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.478766839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0140 -103.1798 -116.1091 -4.4941 -8.5943 1.1020

JOB |

Energies

Energy Value Units
SCF Done: -846.478628695 Eh
Zero-point correction 0.343859 Eh
Thermal correction to Energy 0.359795 Eh
Thermal correction to Enthalpy 0.360739 Eh
Thermal correction to Gibbs Free Energy 0.301486 Eh
Sum of electronic and zero-point Energies -846.134770 Eh
Sum of electronic and thermal Energies -846.118834 Eh
Sum of electronic and thermal Enthalpies -846.117890 Eh
Sum of electronic and thermal Free Energies -846.177143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5357 -103.9020 -115.8695 3.0622 -8.4304 -3.0458

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