GENERAL INFO

Title: 000055858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 1
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: -865.431858737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3759 -0.0149 0.6055 1.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4933 -127.0550 -121.0392 6.7270 -3.1521 -3.4893

JOB |

Energies

Energy Value Units
SCF Done: -865.431872205 Eh
Zero-point correction 0.351683 Eh
Thermal correction to Energy 0.369945 Eh
Thermal correction to Enthalpy 0.370889 Eh
Thermal correction to Gibbs Free Energy 0.304647 Eh
Sum of electronic and zero-point Energies -865.080189 Eh
Sum of electronic and thermal Energies -865.061928 Eh
Sum of electronic and thermal Enthalpies -865.060983 Eh
Sum of electronic and thermal Free Energies -865.127225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3759 0.0590 -0.6031 1.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9164 -126.5882 -121.1545 -7.4962 2.9003 -3.6256

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