GENERAL INFO

Title: 000176896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -614.323879400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0917 3.9081 0.4790 3.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1362 -74.7769 -75.9203 0.2876 4.6875 -0.9124

JOB |

Energies

Energy Value Units
SCF Done: -614.323921541 Eh
Zero-point correction 0.221820 Eh
Thermal correction to Energy 0.235243 Eh
Thermal correction to Enthalpy 0.236188 Eh
Thermal correction to Gibbs Free Energy 0.181041 Eh
Sum of electronic and zero-point Energies -614.102101 Eh
Sum of electronic and thermal Energies -614.088678 Eh
Sum of electronic and thermal Enthalpies -614.087734 Eh
Sum of electronic and thermal Free Energies -614.142881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3083 -3.3488 2.0495 3.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2422 -74.5251 -76.3574 -1.8400 -4.4048 0.2649

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