GENERAL INFO

Title: 000016438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -864.532845055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0376 -0.1323 -2.9986 15.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1672 -98.9194 -113.2652 -4.8473 -6.3589 5.8558

JOB |

Energies

Energy Value Units
SCF Done: -864.532791833 Eh
Zero-point correction 0.338134 Eh
Thermal correction to Energy 0.357095 Eh
Thermal correction to Enthalpy 0.358040 Eh
Thermal correction to Gibbs Free Energy 0.291119 Eh
Sum of electronic and zero-point Energies -864.194658 Eh
Sum of electronic and thermal Energies -864.175696 Eh
Sum of electronic and thermal Enthalpies -864.174752 Eh
Sum of electronic and thermal Free Energies -864.241673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1802 -0.3962 -2.4256 14.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0432 -97.2666 -115.8827 2.8569 4.1007 0.7636

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