GENERAL INFO

Title: 000199284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118925
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: -823.510888401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2291 1.1778 -1.2476 3.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6036 -109.0294 -126.0452 -4.9229 7.1368 0.6167

JOB |

Energies

Energy Value Units
SCF Done: -823.510886718 Eh
Zero-point correction 0.346414 Eh
Thermal correction to Energy 0.364130 Eh
Thermal correction to Enthalpy 0.365074 Eh
Thermal correction to Gibbs Free Energy 0.297707 Eh
Sum of electronic and zero-point Energies -823.164473 Eh
Sum of electronic and thermal Energies -823.146757 Eh
Sum of electronic and thermal Enthalpies -823.145813 Eh
Sum of electronic and thermal Free Energies -823.213179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2470 -1.2220 -1.1550 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3732 -109.0697 -126.1595 -5.3178 -6.6543 -1.4233

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