GENERAL INFO

Title: 000251044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.416197546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0969 1.7261 2.8010 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2444 -124.9124 -133.2830 2.7488 5.0723 1.3437

JOB |

Energies

Energy Value Units
SCF Done: -960.416214347 Eh
Zero-point correction 0.340597 Eh
Thermal correction to Energy 0.361231 Eh
Thermal correction to Enthalpy 0.362176 Eh
Thermal correction to Gibbs Free Energy 0.287847 Eh
Sum of electronic and zero-point Energies -960.075618 Eh
Sum of electronic and thermal Energies -960.054983 Eh
Sum of electronic and thermal Enthalpies -960.054039 Eh
Sum of electronic and thermal Free Energies -960.128367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -1.7284 -2.7898 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0184 -124.7413 -133.2974 -2.8309 -5.2650 1.4026

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