GENERAL INFO

Title: 000041981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -845.019021099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9370 -3.0293 -0.3362 4.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2600 -113.5226 -112.9051 -2.9467 1.6986 1.2443

JOB |

Energies

Energy Value Units
SCF Done: -845.019025329 Eh
Zero-point correction 0.297199 Eh
Thermal correction to Energy 0.315935 Eh
Thermal correction to Enthalpy 0.316880 Eh
Thermal correction to Gibbs Free Energy 0.245635 Eh
Sum of electronic and zero-point Energies -844.721826 Eh
Sum of electronic and thermal Energies -844.703090 Eh
Sum of electronic and thermal Enthalpies -844.702146 Eh
Sum of electronic and thermal Free Energies -844.773390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9308 -3.0352 0.3356 4.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5770 -113.4117 -113.5026 -2.4157 1.7337 1.3374

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