GENERAL INFO

Title: 000248795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N
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: -601.133882298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5356 0.0151 0.1043 0.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4327 -92.2193 -94.1122 -0.1391 -2.6352 0.6140

JOB |

Energies

Energy Value Units
SCF Done: -601.133847655 Eh
Zero-point correction 0.333165 Eh
Thermal correction to Energy 0.350084 Eh
Thermal correction to Enthalpy 0.351028 Eh
Thermal correction to Gibbs Free Energy 0.290447 Eh
Sum of electronic and zero-point Energies -600.800683 Eh
Sum of electronic and thermal Energies -600.783764 Eh
Sum of electronic and thermal Enthalpies -600.782819 Eh
Sum of electronic and thermal Free Energies -600.843400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5328 -0.0837 -0.0829 0.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8657 -92.2376 -93.7335 -0.6844 2.9608 0.3540

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