GENERAL INFO

Title: 000288766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O
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: -810.162048241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0201 3.5280 -0.9122 3.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5961 -123.4863 -116.9170 -0.6893 -0.3176 4.2347

JOB |

Energies

Energy Value Units
SCF Done: -810.161989385 Eh
Zero-point correction 0.333515 Eh
Thermal correction to Energy 0.351241 Eh
Thermal correction to Enthalpy 0.352186 Eh
Thermal correction to Gibbs Free Energy 0.286630 Eh
Sum of electronic and zero-point Energies -809.828475 Eh
Sum of electronic and thermal Energies -809.810748 Eh
Sum of electronic and thermal Enthalpies -809.809804 Eh
Sum of electronic and thermal Free Energies -809.875360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9903 3.6082 0.5648 3.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5850 -124.6568 -116.1498 0.5859 -0.3616 -3.4542

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