GENERAL INFO

Title: 000293680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.568782780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9832 0.2493 -1.0967 1.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0548 -127.3572 -129.5867 4.6488 1.0616 -1.0650

JOB |

Energies

Energy Value Units
SCF Done: -940.568782532 Eh
Zero-point correction 0.352328 Eh
Thermal correction to Energy 0.373045 Eh
Thermal correction to Enthalpy 0.373990 Eh
Thermal correction to Gibbs Free Energy 0.299759 Eh
Sum of electronic and zero-point Energies -940.216455 Eh
Sum of electronic and thermal Energies -940.195737 Eh
Sum of electronic and thermal Enthalpies -940.194793 Eh
Sum of electronic and thermal Free Energies -940.269024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9736 -0.3096 1.0903 1.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8836 -127.1610 -129.7755 -4.9430 -0.9767 -0.9761

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