GENERAL INFO

Title: 000220546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.959475022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3053 2.5820 -2.0892 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6716 -96.8473 -99.7437 3.4761 -6.9478 -0.2322

JOB |

Energies

Energy Value Units
SCF Done: -768.959510850 Eh
Zero-point correction 0.287249 Eh
Thermal correction to Energy 0.305011 Eh
Thermal correction to Enthalpy 0.305955 Eh
Thermal correction to Gibbs Free Energy 0.240134 Eh
Sum of electronic and zero-point Energies -768.672262 Eh
Sum of electronic and thermal Energies -768.654500 Eh
Sum of electronic and thermal Enthalpies -768.653555 Eh
Sum of electronic and thermal Free Energies -768.719377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3027 2.7356 -1.8837 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7487 -98.6742 -100.2141 3.8063 -6.3274 1.6211

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