GENERAL INFO

Title: 000057812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -768.944773418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 -2.0739 -1.1305 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3160 -98.9800 -103.6869 -9.2033 5.1155 -0.5365

JOB |

Energies

Energy Value Units
SCF Done: -768.944751410 Eh
Zero-point correction 0.285125 Eh
Thermal correction to Energy 0.304345 Eh
Thermal correction to Enthalpy 0.305289 Eh
Thermal correction to Gibbs Free Energy 0.234529 Eh
Sum of electronic and zero-point Energies -768.659626 Eh
Sum of electronic and thermal Energies -768.640406 Eh
Sum of electronic and thermal Enthalpies -768.639462 Eh
Sum of electronic and thermal Free Energies -768.710222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2053 -1.9756 1.3584 2.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9811 -99.4868 -103.8978 9.3263 4.4395 0.4220

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