GENERAL INFO

Title: 000019997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 4
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: -689.459269525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3493 -90.3066 -84.1075 -7.2663 0.0198 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -689.459267292 Eh
Zero-point correction 0.221160 Eh
Thermal correction to Energy 0.237481 Eh
Thermal correction to Enthalpy 0.238425 Eh
Thermal correction to Gibbs Free Energy 0.173351 Eh
Sum of electronic and zero-point Energies -689.238108 Eh
Sum of electronic and thermal Energies -689.221787 Eh
Sum of electronic and thermal Enthalpies -689.220842 Eh
Sum of electronic and thermal Free Energies -689.285916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4947 -90.1615 -84.1076 7.4615 0.0001 -0.0004

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