GENERAL INFO

Title: 000035462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -791.440866958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4935 0.7754 -0.2031 0.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4631 -116.4286 -117.4197 1.6356 -2.2598 -3.7229

JOB |

Energies

Energy Value Units
SCF Done: -791.440816773 Eh
Zero-point correction 0.365757 Eh
Thermal correction to Energy 0.385519 Eh
Thermal correction to Enthalpy 0.386463 Eh
Thermal correction to Gibbs Free Energy 0.315374 Eh
Sum of electronic and zero-point Energies -791.075060 Eh
Sum of electronic and thermal Energies -791.055298 Eh
Sum of electronic and thermal Enthalpies -791.054354 Eh
Sum of electronic and thermal Free Energies -791.125443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3262 0.8827 0.0312 0.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4582 -114.0444 -118.9348 -2.5264 -0.9949 3.4225

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