GENERAL INFO

Title: 000129124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67346
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: -577.472025939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 0.5101 -1.9129 1.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2762 -70.6116 -74.8453 -0.4969 -2.8282 3.7689

JOB |

Energies

Energy Value Units
SCF Done: -577.471985919 Eh
Zero-point correction 0.242656 Eh
Thermal correction to Energy 0.254197 Eh
Thermal correction to Enthalpy 0.255141 Eh
Thermal correction to Gibbs Free Energy 0.204070 Eh
Sum of electronic and zero-point Energies -577.229330 Eh
Sum of electronic and thermal Energies -577.217789 Eh
Sum of electronic and thermal Enthalpies -577.216845 Eh
Sum of electronic and thermal Free Energies -577.267916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0844 0.0394 1.9780 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5543 -68.8073 -76.4750 1.3482 2.7603 2.2646

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