GENERAL INFO

Title: 000220063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.596445482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 1.3250 -2.4889 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7569 -76.6783 -84.7261 -5.7349 -6.0284 -7.1277

JOB |

Energies

Energy Value Units
SCF Done: -726.596456949 Eh
Zero-point correction 0.223359 Eh
Thermal correction to Energy 0.238820 Eh
Thermal correction to Enthalpy 0.239764 Eh
Thermal correction to Gibbs Free Energy 0.178327 Eh
Sum of electronic and zero-point Energies -726.373098 Eh
Sum of electronic and thermal Energies -726.357637 Eh
Sum of electronic and thermal Enthalpies -726.356693 Eh
Sum of electronic and thermal Free Energies -726.418130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9280 -2.2900 -1.5649 2.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1577 -71.3438 -89.7879 -0.1336 6.0599 -5.0832

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