GENERAL INFO

Title: 000288566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O5
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: -918.031200953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0545 1.4811 -4.0022 4.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2190 -101.5139 -116.8262 -0.1473 6.8788 -6.0402

JOB |

Energies

Energy Value Units
SCF Done: -918.031204349 Eh
Zero-point correction 0.271299 Eh
Thermal correction to Energy 0.291935 Eh
Thermal correction to Enthalpy 0.292879 Eh
Thermal correction to Gibbs Free Energy 0.217879 Eh
Sum of electronic and zero-point Energies -917.759905 Eh
Sum of electronic and thermal Energies -917.739269 Eh
Sum of electronic and thermal Enthalpies -917.738325 Eh
Sum of electronic and thermal Free Energies -917.813326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1459 2.1991 -3.6555 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5224 -98.8386 -119.1879 -2.2034 5.7419 -3.7350

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