GENERAL INFO

Title: 000217379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N
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: -677.316704814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4022 0.0062 0.7037 1.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4257 -99.5458 -107.7117 -2.9279 -4.1455 -2.3633

JOB |

Energies

Energy Value Units
SCF Done: -677.316993315 Eh
Zero-point correction 0.354960 Eh
Thermal correction to Energy 0.370202 Eh
Thermal correction to Enthalpy 0.371146 Eh
Thermal correction to Gibbs Free Energy 0.312963 Eh
Sum of electronic and zero-point Energies -676.962034 Eh
Sum of electronic and thermal Energies -676.946792 Eh
Sum of electronic and thermal Enthalpies -676.945848 Eh
Sum of electronic and thermal Free Energies -677.004030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3975 -0.0420 -0.7130 1.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7811 -99.9140 -107.2576 3.2291 3.9214 -3.0114

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