GENERAL INFO

Title: 000066912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39015
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: -689.446615588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0097 3.0762 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9811 -77.9530 -82.1087 -6.6369 -0.0219 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -689.446628395 Eh
Zero-point correction 0.225567 Eh
Thermal correction to Energy 0.240538 Eh
Thermal correction to Enthalpy 0.241482 Eh
Thermal correction to Gibbs Free Energy 0.182062 Eh
Sum of electronic and zero-point Energies -689.221061 Eh
Sum of electronic and thermal Energies -689.206091 Eh
Sum of electronic and thermal Enthalpies -689.205147 Eh
Sum of electronic and thermal Free Energies -689.264566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 3.0762 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8387 -78.0953 -82.9535 -6.8263 0.0015 -0.0009

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