GENERAL INFO

Title: 000226768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.318182651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 1.6075 -0.0096 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2619 -68.1629 -80.7085 9.2063 -0.0987 2.6886

JOB |

Energies

Energy Value Units
SCF Done: -614.318163537 Eh
Zero-point correction 0.220026 Eh
Thermal correction to Energy 0.234519 Eh
Thermal correction to Enthalpy 0.235463 Eh
Thermal correction to Gibbs Free Energy 0.178554 Eh
Sum of electronic and zero-point Energies -614.098137 Eh
Sum of electronic and thermal Energies -614.083644 Eh
Sum of electronic and thermal Enthalpies -614.082700 Eh
Sum of electronic and thermal Free Energies -614.139610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 -1.7344 0.0408 2.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7573 -69.4546 -80.6683 -9.1474 -0.2944 3.0411

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