GENERAL INFO

Title: 000218696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129366
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: -940.579252369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6929 1.8112 -0.9333 2.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9705 -121.2535 -136.2269 11.7071 -3.4168 -0.4786

JOB |

Energies

Energy Value Units
SCF Done: -940.579241365 Eh
Zero-point correction 0.353584 Eh
Thermal correction to Energy 0.374113 Eh
Thermal correction to Enthalpy 0.375057 Eh
Thermal correction to Gibbs Free Energy 0.302793 Eh
Sum of electronic and zero-point Energies -940.225658 Eh
Sum of electronic and thermal Energies -940.205128 Eh
Sum of electronic and thermal Enthalpies -940.204184 Eh
Sum of electronic and thermal Free Energies -940.276448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6831 -1.9214 0.7006 2.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6705 -120.9361 -136.3337 -12.7180 1.0895 1.4326

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