GENERAL INFO

Title: 000086973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57227
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: -577.502381433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5722 -2.3171 2.5134 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5435 -71.3348 -75.6746 1.8492 -7.4847 4.2068

JOB |

Energies

Energy Value Units
SCF Done: -577.502294153 Eh
Zero-point correction 0.239763 Eh
Thermal correction to Energy 0.251831 Eh
Thermal correction to Enthalpy 0.252775 Eh
Thermal correction to Gibbs Free Energy 0.201657 Eh
Sum of electronic and zero-point Energies -577.262531 Eh
Sum of electronic and thermal Energies -577.250463 Eh
Sum of electronic and thermal Enthalpies -577.249519 Eh
Sum of electronic and thermal Free Energies -577.300638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5571 -2.0831 2.7192 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4651 -70.7744 -76.5118 1.3011 -7.6041 3.8093

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