GENERAL INFO

Title: 000279110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N
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: -638.039414914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7217 -1.4973 3.5532 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4423 -98.1564 -101.4976 -2.1558 -3.3547 7.2955

JOB |

Energies

Energy Value Units
SCF Done: -638.039440116 Eh
Zero-point correction 0.318979 Eh
Thermal correction to Energy 0.336545 Eh
Thermal correction to Enthalpy 0.337489 Eh
Thermal correction to Gibbs Free Energy 0.273499 Eh
Sum of electronic and zero-point Energies -637.720461 Eh
Sum of electronic and thermal Energies -637.702895 Eh
Sum of electronic and thermal Enthalpies -637.701951 Eh
Sum of electronic and thermal Free Energies -637.765941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3671 -1.4011 -3.6455 3.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1856 -96.2360 -102.8183 2.7052 -1.3350 -7.3289

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