GENERAL INFO

Title: 000191408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 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: -844.336665433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 -2.6142 -1.5249 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9090 -127.0846 -126.1492 -9.9449 -6.1390 -2.9595

JOB |

Energies

Energy Value Units
SCF Done: -844.336676463 Eh
Zero-point correction 0.340218 Eh
Thermal correction to Energy 0.358371 Eh
Thermal correction to Enthalpy 0.359315 Eh
Thermal correction to Gibbs Free Energy 0.292305 Eh
Sum of electronic and zero-point Energies -843.996459 Eh
Sum of electronic and thermal Energies -843.978306 Eh
Sum of electronic and thermal Enthalpies -843.977361 Eh
Sum of electronic and thermal Free Energies -844.044371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5683 2.7962 1.2124 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1627 -128.1105 -125.9260 10.3482 4.4188 -3.3862

Report data Creative Commons License
This HTML file Creative Commons License