GENERAL INFO

Title: 000212989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.330283210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1567 4.3095 6.2768 15.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7463 -107.6052 -99.8795 -21.8232 -18.4135 13.0232

JOB |

Energies

Energy Value Units
SCF Done: -998.330278508 Eh
Zero-point correction 0.413312 Eh
Thermal correction to Energy 0.434831 Eh
Thermal correction to Enthalpy 0.435775 Eh
Thermal correction to Gibbs Free Energy 0.362688 Eh
Sum of electronic and zero-point Energies -997.916967 Eh
Sum of electronic and thermal Energies -997.895447 Eh
Sum of electronic and thermal Enthalpies -997.894503 Eh
Sum of electronic and thermal Free Energies -997.967590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1309 -1.6893 3.1509 13.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8736 -112.8265 -120.0876 1.3563 -4.6121 3.0627

Report data Creative Commons License
This HTML file Creative Commons License