GENERAL INFO

Title: 000046554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 1
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: -866.573974755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8448 1.9371 0.3222 2.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4157 -110.5880 -129.0197 4.1017 -3.4228 3.0261

JOB |

Energies

Energy Value Units
SCF Done: -866.574019161 Eh
Zero-point correction 0.369482 Eh
Thermal correction to Energy 0.390128 Eh
Thermal correction to Enthalpy 0.391072 Eh
Thermal correction to Gibbs Free Energy 0.316608 Eh
Sum of electronic and zero-point Energies -866.204538 Eh
Sum of electronic and thermal Energies -866.183891 Eh
Sum of electronic and thermal Enthalpies -866.182947 Eh
Sum of electronic and thermal Free Energies -866.257411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7532 -2.0455 0.0564 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5960 -110.6228 -129.6795 -4.2127 4.0678 -0.0189

Report data Creative Commons License
This HTML file Creative Commons License