GENERAL INFO

Title: 000283940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O5
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: -916.888906534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5085 4.1032 0.5375 4.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5244 -122.6170 -110.9142 -1.8492 -1.9471 -2.2410

JOB |

Energies

Energy Value Units
SCF Done: -916.888879759 Eh
Zero-point correction 0.248301 Eh
Thermal correction to Energy 0.267536 Eh
Thermal correction to Enthalpy 0.268480 Eh
Thermal correction to Gibbs Free Energy 0.198670 Eh
Sum of electronic and zero-point Energies -916.640579 Eh
Sum of electronic and thermal Energies -916.621344 Eh
Sum of electronic and thermal Enthalpies -916.620399 Eh
Sum of electronic and thermal Free Energies -916.690210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 -4.1573 -0.3140 4.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4291 -119.8676 -110.4393 2.8680 2.1958 -0.7822

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