GENERAL INFO

Title: 000236939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O2
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: -884.086098706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 0.2175 0.1436 0.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4216 -122.5796 -128.3518 6.5496 -7.4572 3.6961

JOB |

Energies

Energy Value Units
SCF Done: -884.086080485 Eh
Zero-point correction 0.311025 Eh
Thermal correction to Energy 0.331509 Eh
Thermal correction to Enthalpy 0.332453 Eh
Thermal correction to Gibbs Free Energy 0.258574 Eh
Sum of electronic and zero-point Energies -883.775056 Eh
Sum of electronic and thermal Energies -883.754572 Eh
Sum of electronic and thermal Enthalpies -883.753628 Eh
Sum of electronic and thermal Free Energies -883.827507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.1967 0.1709 0.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7159 -122.9896 -127.6528 8.8826 5.3891 -4.3356

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