GENERAL INFO

Title: 000175760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -615.484937960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3048 0.0013 -0.2468 4.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3658 -82.5866 -78.5470 -0.0013 1.2590 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -615.484946499 Eh
Zero-point correction 0.243173 Eh
Thermal correction to Energy 0.255773 Eh
Thermal correction to Enthalpy 0.256717 Eh
Thermal correction to Gibbs Free Energy 0.203998 Eh
Sum of electronic and zero-point Energies -615.241774 Eh
Sum of electronic and thermal Energies -615.229174 Eh
Sum of electronic and thermal Enthalpies -615.228229 Eh
Sum of electronic and thermal Free Energies -615.280948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3065 -0.0006 0.2134 4.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0019 -82.5867 -78.5397 -0.0005 1.4514 0.0021

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