GENERAL INFO

Title: 000245756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.764792593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5910 1.0083 1.8723 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8900 -126.5257 -130.4472 1.2478 1.3074 -5.6513

JOB |

Energies

Energy Value Units
SCF Done: -941.764855306 Eh
Zero-point correction 0.373548 Eh
Thermal correction to Energy 0.394720 Eh
Thermal correction to Enthalpy 0.395665 Eh
Thermal correction to Gibbs Free Energy 0.323331 Eh
Sum of electronic and zero-point Energies -941.391307 Eh
Sum of electronic and thermal Energies -941.370135 Eh
Sum of electronic and thermal Enthalpies -941.369191 Eh
Sum of electronic and thermal Free Energies -941.441525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7637 0.3237 2.0458 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8050 -123.7794 -133.6415 -1.0742 -0.1213 -4.0126

Report data Creative Commons License
This HTML file Creative Commons License