GENERAL INFO

Title: 000274401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O
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: -808.966146442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8017 -0.1261 1.6562 2.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2905 -116.2599 -107.8456 6.4346 7.4052 -9.6746

JOB |

Energies

Energy Value Units
SCF Done: -808.966172826 Eh
Zero-point correction 0.312377 Eh
Thermal correction to Energy 0.328808 Eh
Thermal correction to Enthalpy 0.329753 Eh
Thermal correction to Gibbs Free Energy 0.268747 Eh
Sum of electronic and zero-point Energies -808.653796 Eh
Sum of electronic and thermal Energies -808.637364 Eh
Sum of electronic and thermal Enthalpies -808.636420 Eh
Sum of electronic and thermal Free Energies -808.697426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7280 -0.1196 -1.7329 2.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1707 -116.6766 -107.3627 -6.0371 7.9047 8.8829

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