GENERAL INFO

Title: 000200593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1051.08316469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 0.0259 -0.1309 2.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8467 -138.0979 -143.4977 9.3215 -6.5539 -1.8672

JOB |

Energies

Energy Value Units
SCF Done: -1051.08319882 Eh
Zero-point correction 0.384888 Eh
Thermal correction to Energy 0.408323 Eh
Thermal correction to Enthalpy 0.409268 Eh
Thermal correction to Gibbs Free Energy 0.327320 Eh
Sum of electronic and zero-point Energies -1050.698311 Eh
Sum of electronic and thermal Energies -1050.674875 Eh
Sum of electronic and thermal Enthalpies -1050.673931 Eh
Sum of electronic and thermal Free Energies -1050.755879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2524 -0.0936 0.1543 2.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8019 -139.0655 -143.2310 -7.5711 -7.4903 1.7307

Report data Creative Commons License
This HTML file Creative Commons License