GENERAL INFO

Title: 000085153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.673786624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5309 0.3755 -0.1918 3.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5752 -91.4457 -91.7303 11.0443 -1.8051 0.2652

JOB |

Energies

Energy Value Units
SCF Done: -691.673783656 Eh
Zero-point correction 0.255550 Eh
Thermal correction to Energy 0.271171 Eh
Thermal correction to Enthalpy 0.272115 Eh
Thermal correction to Gibbs Free Energy 0.210778 Eh
Sum of electronic and zero-point Energies -691.418234 Eh
Sum of electronic and thermal Energies -691.402613 Eh
Sum of electronic and thermal Enthalpies -691.401668 Eh
Sum of electronic and thermal Free Energies -691.463006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5284 0.4448 0.0020 3.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4049 -91.8020 -91.6351 -11.1595 -0.0894 0.0560

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