GENERAL INFO

Title: 000028579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 3
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: -577.444500073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7294 -2.9318 0.2438 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5998 -76.8045 -69.5623 -6.4306 -1.4752 1.9606

JOB |

Energies

Energy Value Units
SCF Done: -577.444498455 Eh
Zero-point correction 0.236309 Eh
Thermal correction to Energy 0.250833 Eh
Thermal correction to Enthalpy 0.251777 Eh
Thermal correction to Gibbs Free Energy 0.191563 Eh
Sum of electronic and zero-point Energies -577.208190 Eh
Sum of electronic and thermal Energies -577.193665 Eh
Sum of electronic and thermal Enthalpies -577.192721 Eh
Sum of electronic and thermal Free Energies -577.252935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7390 -2.9261 -0.2432 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0165 -76.9346 -69.5299 6.6995 -1.2491 -2.1505

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