GENERAL INFO

Title: 000179189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -941.784189270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0425 -1.7153 2.4124 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6801 -114.7769 -138.1119 -5.6595 8.0592 -3.1773

JOB |

Energies

Energy Value Units
SCF Done: -941.784199995 Eh
Zero-point correction 0.373995 Eh
Thermal correction to Energy 0.395751 Eh
Thermal correction to Enthalpy 0.396695 Eh
Thermal correction to Gibbs Free Energy 0.319949 Eh
Sum of electronic and zero-point Energies -941.410205 Eh
Sum of electronic and thermal Energies -941.388449 Eh
Sum of electronic and thermal Enthalpies -941.387505 Eh
Sum of electronic and thermal Free Energies -941.464251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3375 1.5845 -2.2269 3.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3405 -115.4738 -139.3661 6.5758 -6.6909 -1.7718

Report data Creative Commons License
This HTML file Creative Commons License