GENERAL INFO

Title: 000018459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -844.139943426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9892 0.0001 3.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2669 -112.0913 -106.9062 0.0002 -0.0167 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -844.139943427 Eh
Zero-point correction 0.292363 Eh
Thermal correction to Energy 0.310918 Eh
Thermal correction to Enthalpy 0.311862 Eh
Thermal correction to Gibbs Free Energy 0.242075 Eh
Sum of electronic and zero-point Energies -843.847580 Eh
Sum of electronic and thermal Energies -843.829026 Eh
Sum of electronic and thermal Enthalpies -843.828081 Eh
Sum of electronic and thermal Free Energies -843.897869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9892 0.0001 3.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2669 -112.3453 -106.9062 0.0000 0.0011 -0.0001

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