GENERAL INFO

Title: 000095628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60807
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: -614.332445774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5422 -0.8112 -0.0358 3.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8677 -69.0357 -81.2165 3.3104 -0.8780 1.1769

JOB |

Energies

Energy Value Units
SCF Done: -614.332424946 Eh
Zero-point correction 0.221311 Eh
Thermal correction to Energy 0.235107 Eh
Thermal correction to Enthalpy 0.236051 Eh
Thermal correction to Gibbs Free Energy 0.178557 Eh
Sum of electronic and zero-point Energies -614.111114 Eh
Sum of electronic and thermal Energies -614.097318 Eh
Sum of electronic and thermal Enthalpies -614.096374 Eh
Sum of electronic and thermal Free Energies -614.153867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5206 0.8953 0.1044 3.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2236 -69.1249 -81.3710 3.6917 1.2370 -0.2378

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