GENERAL INFO

Title: 000278117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177221
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: -638.023597114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3625 -1.8519 0.0405 1.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3826 -90.2596 -98.4917 3.1702 3.6895 2.7591

JOB |

Energies

Energy Value Units
SCF Done: -638.023550103 Eh
Zero-point correction 0.322534 Eh
Thermal correction to Energy 0.338247 Eh
Thermal correction to Enthalpy 0.339192 Eh
Thermal correction to Gibbs Free Energy 0.279884 Eh
Sum of electronic and zero-point Energies -637.701016 Eh
Sum of electronic and thermal Energies -637.685303 Eh
Sum of electronic and thermal Enthalpies -637.684359 Eh
Sum of electronic and thermal Free Energies -637.743666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 -1.8052 0.5372 1.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6751 -91.1534 -99.7515 4.4762 1.9682 -0.4058

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