GENERAL INFO

Title: 000095242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61148
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: -689.532827965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7090 4.3776 3.6649 5.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8086 -88.2509 -83.4930 5.4821 5.5935 -7.9440

JOB |

Energies

Energy Value Units
SCF Done: -689.532814313 Eh
Zero-point correction 0.228665 Eh
Thermal correction to Energy 0.241500 Eh
Thermal correction to Enthalpy 0.242444 Eh
Thermal correction to Gibbs Free Energy 0.189073 Eh
Sum of electronic and zero-point Energies -689.304150 Eh
Sum of electronic and thermal Energies -689.291315 Eh
Sum of electronic and thermal Enthalpies -689.290370 Eh
Sum of electronic and thermal Free Energies -689.343742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4484 -4.5214 3.6019 5.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3009 -89.4345 -83.4590 5.4668 -5.3042 8.3968

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