GENERAL INFO

Title: 000278525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176914
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: -715.350464812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4213 -1.0532 -3.6960 3.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7317 -109.0566 -116.2650 2.9488 -2.2940 -5.3202

JOB |

Energies

Energy Value Units
SCF Done: -715.350576087 Eh
Zero-point correction 0.355727 Eh
Thermal correction to Energy 0.373739 Eh
Thermal correction to Enthalpy 0.374683 Eh
Thermal correction to Gibbs Free Energy 0.309440 Eh
Sum of electronic and zero-point Energies -714.994849 Eh
Sum of electronic and thermal Energies -714.976837 Eh
Sum of electronic and thermal Enthalpies -714.975893 Eh
Sum of electronic and thermal Free Energies -715.041136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 -1.0238 -3.7177 3.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3356 -108.0020 -116.7620 3.5084 -1.3065 -5.0742

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