GENERAL INFO

Title: 000042731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29701
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: -768.915177257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1777 -0.8789 0.1848 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4510 -98.7864 -101.8958 8.6101 -1.6677 2.8428

JOB |

Energies

Energy Value Units
SCF Done: -768.915140252 Eh
Zero-point correction 0.287608 Eh
Thermal correction to Energy 0.303348 Eh
Thermal correction to Enthalpy 0.304292 Eh
Thermal correction to Gibbs Free Energy 0.243677 Eh
Sum of electronic and zero-point Energies -768.627532 Eh
Sum of electronic and thermal Energies -768.611792 Eh
Sum of electronic and thermal Enthalpies -768.610848 Eh
Sum of electronic and thermal Free Energies -768.671463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1728 0.8719 -0.2603 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5246 -98.3114 -102.4277 -8.2169 2.5284 2.3594

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