GENERAL INFO

Title: 000135673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 2
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: -1049.95563777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4424 1.5219 -2.9026 9.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3482 -120.6084 -147.7716 -4.1592 3.7905 -2.5961

JOB |

Energies

Energy Value Units
SCF Done: -1049.95557956 Eh
Zero-point correction 0.363569 Eh
Thermal correction to Energy 0.385884 Eh
Thermal correction to Enthalpy 0.386828 Eh
Thermal correction to Gibbs Free Energy 0.310430 Eh
Sum of electronic and zero-point Energies -1049.592011 Eh
Sum of electronic and thermal Energies -1049.569696 Eh
Sum of electronic and thermal Enthalpies -1049.568752 Eh
Sum of electronic and thermal Free Energies -1049.645149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5837 -2.2331 1.8285 9.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6229 -120.2668 -147.0225 2.9859 -3.6400 2.9163

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