GENERAL INFO

Title: 000028196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18036
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: -823.504412185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1185 0.0895 0.2931 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8623 -125.3171 -109.8640 0.9504 -2.0302 -3.5435

JOB |

Energies

Energy Value Units
SCF Done: -823.504356800 Eh
Zero-point correction 0.340927 Eh
Thermal correction to Energy 0.361202 Eh
Thermal correction to Enthalpy 0.362146 Eh
Thermal correction to Gibbs Free Energy 0.290618 Eh
Sum of electronic and zero-point Energies -823.163430 Eh
Sum of electronic and thermal Energies -823.143155 Eh
Sum of electronic and thermal Enthalpies -823.142211 Eh
Sum of electronic and thermal Free Energies -823.213738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1137 0.3260 0.1743 4.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9320 -109.1504 -126.0432 1.5431 -1.2917 0.1167

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