GENERAL INFO

Title: 000093882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64838
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: -577.462199470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6542 -2.6497 2.6846 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0564 -75.0930 -72.0417 8.6241 -5.5649 0.5451

JOB |

Energies

Energy Value Units
SCF Done: -577.462197042 Eh
Zero-point correction 0.237143 Eh
Thermal correction to Energy 0.250433 Eh
Thermal correction to Enthalpy 0.251377 Eh
Thermal correction to Gibbs Free Energy 0.196924 Eh
Sum of electronic and zero-point Energies -577.225054 Eh
Sum of electronic and thermal Energies -577.211764 Eh
Sum of electronic and thermal Enthalpies -577.210820 Eh
Sum of electronic and thermal Free Energies -577.265273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6387 -2.8329 -2.5134 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4460 -75.2544 -72.0035 -9.2011 -5.1481 -0.3963

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