GENERAL INFO

Title: 000098072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -614.320169156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3827 0.4550 2.5153 4.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1836 -77.7979 -71.0669 2.5847 8.6833 -0.3852

JOB |

Energies

Energy Value Units
SCF Done: -614.320175381 Eh
Zero-point correction 0.222208 Eh
Thermal correction to Energy 0.235536 Eh
Thermal correction to Enthalpy 0.236481 Eh
Thermal correction to Gibbs Free Energy 0.179958 Eh
Sum of electronic and zero-point Energies -614.097968 Eh
Sum of electronic and thermal Energies -614.084639 Eh
Sum of electronic and thermal Enthalpies -614.083695 Eh
Sum of electronic and thermal Free Energies -614.140217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4149 -2.3960 -0.7582 4.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3399 -70.7547 -78.2189 7.2754 3.7946 -0.4981

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