GENERAL INFO

Title: 000219275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N
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: -561.939290567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2965 0.0020 0.7470 0.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8952 -80.7883 -91.9829 0.0174 5.5589 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -561.939282115 Eh
Zero-point correction 0.307382 Eh
Thermal correction to Energy 0.322963 Eh
Thermal correction to Enthalpy 0.323907 Eh
Thermal correction to Gibbs Free Energy 0.264750 Eh
Sum of electronic and zero-point Energies -561.631900 Eh
Sum of electronic and thermal Energies -561.616319 Eh
Sum of electronic and thermal Enthalpies -561.615375 Eh
Sum of electronic and thermal Free Energies -561.674532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 0.0004 0.7417 0.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7722 -80.7882 -92.2126 -0.0018 5.3040 0.0002

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