GENERAL INFO

Title: 000249531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.506155621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 1.3172 -2.3352 2.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9909 -74.7738 -74.5346 7.7629 0.9985 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -577.506149441 Eh
Zero-point correction 0.239357 Eh
Thermal correction to Energy 0.251638 Eh
Thermal correction to Enthalpy 0.252582 Eh
Thermal correction to Gibbs Free Energy 0.200657 Eh
Sum of electronic and zero-point Energies -577.266793 Eh
Sum of electronic and thermal Energies -577.254511 Eh
Sum of electronic and thermal Enthalpies -577.253567 Eh
Sum of electronic and thermal Free Energies -577.305492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3379 1.1837 -2.4049 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8693 -74.8866 -74.9632 7.8161 0.5017 0.7388

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