GENERAL INFO

Title: 000199287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3
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: -823.509072405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3827 0.2318 0.4024 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2227 -109.8088 -121.1083 -2.3447 -3.0111 -1.6915

JOB |

Energies

Energy Value Units
SCF Done: -823.509082084 Eh
Zero-point correction 0.346699 Eh
Thermal correction to Energy 0.364384 Eh
Thermal correction to Enthalpy 0.365328 Eh
Thermal correction to Gibbs Free Energy 0.298033 Eh
Sum of electronic and zero-point Energies -823.162383 Eh
Sum of electronic and thermal Energies -823.144698 Eh
Sum of electronic and thermal Enthalpies -823.143754 Eh
Sum of electronic and thermal Free Energies -823.211049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 -0.2081 -0.4103 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2522 -109.6550 -121.2386 1.9961 3.0842 -1.1608

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