GENERAL INFO

Title: 000270551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172787
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: -960.461611302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0838 2.3154 0.9724 3.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7608 -122.7473 -141.3266 -10.2958 2.1620 -0.5769

JOB |

Energies

Energy Value Units
SCF Done: -960.461577576 Eh
Zero-point correction 0.342512 Eh
Thermal correction to Energy 0.361664 Eh
Thermal correction to Enthalpy 0.362608 Eh
Thermal correction to Gibbs Free Energy 0.291745 Eh
Sum of electronic and zero-point Energies -960.119065 Eh
Sum of electronic and thermal Energies -960.099913 Eh
Sum of electronic and thermal Enthalpies -960.098969 Eh
Sum of electronic and thermal Free Energies -960.169833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8761 2.6114 0.8518 3.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4002 -123.9289 -141.4816 -8.6761 2.0664 -1.0263

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