GENERAL INFO

Title: 000289901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N
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: -639.251651480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9069 0.8286 -0.1958 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0667 -95.8059 -99.4861 -1.8293 2.7577 4.0451

JOB |

Energies

Energy Value Units
SCF Done: -639.251636199 Eh
Zero-point correction 0.346871 Eh
Thermal correction to Energy 0.362795 Eh
Thermal correction to Enthalpy 0.363739 Eh
Thermal correction to Gibbs Free Energy 0.300958 Eh
Sum of electronic and zero-point Energies -638.904765 Eh
Sum of electronic and thermal Energies -638.888842 Eh
Sum of electronic and thermal Enthalpies -638.887897 Eh
Sum of electronic and thermal Free Energies -638.950678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8746 -0.8774 -0.1118 1.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6008 -98.6972 -96.4122 2.5654 -2.0969 4.2317

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