GENERAL INFO

Title: 000223015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N
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: -559.572234493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4455 -1.3079 0.5642 2.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0410 -77.8704 -85.3623 -0.5095 3.3675 3.4582

JOB |

Energies

Energy Value Units
SCF Done: -559.572233453 Eh
Zero-point correction 0.269407 Eh
Thermal correction to Energy 0.281204 Eh
Thermal correction to Enthalpy 0.282148 Eh
Thermal correction to Gibbs Free Energy 0.232223 Eh
Sum of electronic and zero-point Energies -559.302827 Eh
Sum of electronic and thermal Energies -559.291029 Eh
Sum of electronic and thermal Enthalpies -559.290085 Eh
Sum of electronic and thermal Free Energies -559.340010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4422 1.3116 0.5641 2.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5073 -77.8879 -85.2444 -0.3872 -3.3152 -3.4790

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