GENERAL INFO

Title: 000040538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -716.540010797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1383 -0.4250 0.3407 0.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7283 -109.8090 -105.2998 0.1737 1.0662 1.2918

JOB |

Energies

Energy Value Units
SCF Done: -716.540022583 Eh
Zero-point correction 0.381318 Eh
Thermal correction to Energy 0.398341 Eh
Thermal correction to Enthalpy 0.399285 Eh
Thermal correction to Gibbs Free Energy 0.335582 Eh
Sum of electronic and zero-point Energies -716.158705 Eh
Sum of electronic and thermal Energies -716.141681 Eh
Sum of electronic and thermal Enthalpies -716.140737 Eh
Sum of electronic and thermal Free Energies -716.204440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -0.4067 -0.3486 0.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7831 -109.7340 -105.3689 -0.2722 0.9685 -1.4561

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