GENERAL INFO

Title: 000117035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108701
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: -691.656417957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 -0.8676 -0.2801 1.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2085 -81.9701 -91.1508 -6.3534 9.1924 -2.3943

JOB |

Energies

Energy Value Units
SCF Done: -691.656422433 Eh
Zero-point correction 0.254687 Eh
Thermal correction to Energy 0.270573 Eh
Thermal correction to Enthalpy 0.271517 Eh
Thermal correction to Gibbs Free Energy 0.208639 Eh
Sum of electronic and zero-point Energies -691.401736 Eh
Sum of electronic and thermal Energies -691.385850 Eh
Sum of electronic and thermal Enthalpies -691.384906 Eh
Sum of electronic and thermal Free Energies -691.447784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9170 -0.8120 -0.3554 1.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4608 -82.2131 -91.6062 -7.0684 8.6101 -1.3260

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