GENERAL INFO

Title: 000002895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 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: -828.297103015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 -0.0865 -0.1432 1.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3265 -118.4835 -114.3876 -3.7106 4.4940 4.3968

JOB |

Energies

Energy Value Units
SCF Done: -828.297028722 Eh
Zero-point correction 0.350318 Eh
Thermal correction to Energy 0.369113 Eh
Thermal correction to Enthalpy 0.370057 Eh
Thermal correction to Gibbs Free Energy 0.302397 Eh
Sum of electronic and zero-point Energies -827.946711 Eh
Sum of electronic and thermal Energies -827.927916 Eh
Sum of electronic and thermal Enthalpies -827.926971 Eh
Sum of electronic and thermal Free Energies -827.994632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2397 0.2168 -0.1229 1.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4152 -116.8118 -114.4040 -3.6061 5.4068 3.1957

Report data Creative Commons License
This HTML file Creative Commons License