GENERAL INFO

Title: 000253554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N
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: -640.367188419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4213 1.2846 0.2203 4.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8394 -96.1885 -98.5090 -0.4423 -4.3041 -1.4613

JOB |

Energies

Energy Value Units
SCF Done: -640.367159536 Eh
Zero-point correction 0.360476 Eh
Thermal correction to Energy 0.380360 Eh
Thermal correction to Enthalpy 0.381304 Eh
Thermal correction to Gibbs Free Energy 0.311018 Eh
Sum of electronic and zero-point Energies -640.006683 Eh
Sum of electronic and thermal Energies -639.986800 Eh
Sum of electronic and thermal Enthalpies -639.985856 Eh
Sum of electronic and thermal Free Energies -640.056142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3531 -1.4711 0.3621 4.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3866 -96.1404 -98.8561 -1.4484 5.4347 1.8036

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