GENERAL INFO

Title: 000239217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.428497372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9836 1.0253 1.1961 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3299 -82.4737 -76.7541 6.1979 1.6303 -6.6038

JOB |

Energies

Energy Value Units
SCF Done: -651.428467590 Eh
Zero-point correction 0.221453 Eh
Thermal correction to Energy 0.233676 Eh
Thermal correction to Enthalpy 0.234620 Eh
Thermal correction to Gibbs Free Energy 0.181632 Eh
Sum of electronic and zero-point Energies -651.207014 Eh
Sum of electronic and thermal Energies -651.194791 Eh
Sum of electronic and thermal Enthalpies -651.193847 Eh
Sum of electronic and thermal Free Energies -651.246836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8763 -0.6534 -1.5013 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6153 -72.5010 -87.0760 -1.7489 4.2166 -1.7453

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