GENERAL INFO

Title: 000033237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -715.360021750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2887 -0.3539 -0.7700 1.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4651 -101.9798 -114.4840 -0.8968 -0.0199 2.3277

JOB |

Energies

Energy Value Units
SCF Done: -715.359934604 Eh
Zero-point correction 0.355808 Eh
Thermal correction to Energy 0.373868 Eh
Thermal correction to Enthalpy 0.374812 Eh
Thermal correction to Gibbs Free Energy 0.307176 Eh
Sum of electronic and zero-point Energies -715.004127 Eh
Sum of electronic and thermal Energies -714.986066 Eh
Sum of electronic and thermal Enthalpies -714.985122 Eh
Sum of electronic and thermal Free Energies -715.052759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 -0.4616 -0.7086 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2473 -101.6237 -114.8265 -0.7932 0.5370 0.9010

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