GENERAL INFO

Title: 000250123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157841
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: -768.963016362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1184 -0.1221 0.3088 5.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0897 -102.2219 -105.5166 11.0222 -3.0264 -0.6436

JOB |

Energies

Energy Value Units
SCF Done: -768.963067139 Eh
Zero-point correction 0.288127 Eh
Thermal correction to Energy 0.305040 Eh
Thermal correction to Enthalpy 0.305985 Eh
Thermal correction to Gibbs Free Energy 0.242224 Eh
Sum of electronic and zero-point Energies -768.674940 Eh
Sum of electronic and thermal Energies -768.658027 Eh
Sum of electronic and thermal Enthalpies -768.657083 Eh
Sum of electronic and thermal Free Energies -768.720843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1203 0.3095 -0.0027 5.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6903 -102.5808 -105.6183 -11.2969 -0.0365 -0.0018

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