GENERAL INFO

Title: 000289452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.288202206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0067 -0.4943 1.4898 1.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9222 -95.6152 -109.3864 -7.3632 0.6887 1.2361

JOB |

Energies

Energy Value Units
SCF Done: -845.288226713 Eh
Zero-point correction 0.314594 Eh
Thermal correction to Energy 0.334491 Eh
Thermal correction to Enthalpy 0.335436 Eh
Thermal correction to Gibbs Free Energy 0.262665 Eh
Sum of electronic and zero-point Energies -844.973633 Eh
Sum of electronic and thermal Energies -844.953735 Eh
Sum of electronic and thermal Enthalpies -844.952791 Eh
Sum of electronic and thermal Free Energies -845.025562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9922 0.3317 -1.5433 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3304 -96.8897 -109.5920 8.6773 -2.5412 -0.9388

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