GENERAL INFO

Title: 000252143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O2
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: -1049.88764682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6140 1.0070 2.7347 4.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4759 -150.6252 -142.1806 3.8636 -1.7901 -3.5452

JOB |

Energies

Energy Value Units
SCF Done: -1049.88776702 Eh
Zero-point correction 0.363632 Eh
Thermal correction to Energy 0.385119 Eh
Thermal correction to Enthalpy 0.386063 Eh
Thermal correction to Gibbs Free Energy 0.312619 Eh
Sum of electronic and zero-point Energies -1049.524135 Eh
Sum of electronic and thermal Energies -1049.502648 Eh
Sum of electronic and thermal Enthalpies -1049.501704 Eh
Sum of electronic and thermal Free Energies -1049.575148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6690 1.9366 -2.0851 4.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2394 -151.0821 -142.6431 1.3399 -0.1005 2.5912

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