GENERAL INFO

Title: 000249730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.702775762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7607 0.2027 -1.6086 1.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6024 -93.7569 -102.3252 0.2037 -2.6040 4.9882

JOB |

Energies

Energy Value Units
SCF Done: -767.702767918 Eh
Zero-point correction 0.263016 Eh
Thermal correction to Energy 0.281035 Eh
Thermal correction to Enthalpy 0.281979 Eh
Thermal correction to Gibbs Free Energy 0.214709 Eh
Sum of electronic and zero-point Energies -767.439751 Eh
Sum of electronic and thermal Energies -767.421733 Eh
Sum of electronic and thermal Enthalpies -767.420789 Eh
Sum of electronic and thermal Free Energies -767.488059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8222 -0.2958 1.5644 1.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9363 -92.0016 -103.7301 -1.8524 2.5031 2.7382

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