GENERAL INFO

Title: 000198390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119419
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: -577.457359473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4721 1.3384 -0.1255 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0493 -75.2631 -75.0847 -0.1368 -0.0016 0.0330

JOB |

Energies

Energy Value Units
SCF Done: -577.457319009 Eh
Zero-point correction 0.240631 Eh
Thermal correction to Energy 0.252698 Eh
Thermal correction to Enthalpy 0.253642 Eh
Thermal correction to Gibbs Free Energy 0.201896 Eh
Sum of electronic and zero-point Energies -577.216688 Eh
Sum of electronic and thermal Energies -577.204621 Eh
Sum of electronic and thermal Enthalpies -577.203677 Eh
Sum of electronic and thermal Free Energies -577.255423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4617 1.3786 -0.0316 4.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7631 -75.2798 -75.0788 0.3058 0.0202 -0.0073

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