GENERAL INFO

Title: 000082467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -576.294923267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0959 1.0248 0.7889 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8160 -76.5877 -72.1998 -8.6375 -2.6543 -3.0468

JOB |

Energies

Energy Value Units
SCF Done: -576.294942583 Eh
Zero-point correction 0.216115 Eh
Thermal correction to Energy 0.229173 Eh
Thermal correction to Enthalpy 0.230117 Eh
Thermal correction to Gibbs Free Energy 0.175594 Eh
Sum of electronic and zero-point Energies -576.078827 Eh
Sum of electronic and thermal Energies -576.065769 Eh
Sum of electronic and thermal Enthalpies -576.064825 Eh
Sum of electronic and thermal Free Energies -576.119348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9559 1.3739 0.2683 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0292 -79.5600 -70.7720 -6.4217 1.1068 -0.3368

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