GENERAL INFO

Title: 000214822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N
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: -715.332992642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2927 1.0312 -0.0761 1.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6406 -103.7429 -110.1579 -2.4725 2.5750 -1.1053

JOB |

Energies

Energy Value Units
SCF Done: -715.333048176 Eh
Zero-point correction 0.356548 Eh
Thermal correction to Energy 0.373554 Eh
Thermal correction to Enthalpy 0.374498 Eh
Thermal correction to Gibbs Free Energy 0.313057 Eh
Sum of electronic and zero-point Energies -714.976500 Eh
Sum of electronic and thermal Energies -714.959494 Eh
Sum of electronic and thermal Enthalpies -714.958550 Eh
Sum of electronic and thermal Free Energies -715.019991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2916 1.0346 0.0142 1.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8655 -103.6633 -110.9524 -2.6017 2.3329 0.0749

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