GENERAL INFO

Title: 000149412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1
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: -635.669032262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4972 -0.1106 -0.1010 3.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9807 -86.0066 -102.0849 -0.6419 0.4535 -1.9844

JOB |

Energies

Energy Value Units
SCF Done: -635.669011673 Eh
Zero-point correction 0.277735 Eh
Thermal correction to Energy 0.292628 Eh
Thermal correction to Enthalpy 0.293572 Eh
Thermal correction to Gibbs Free Energy 0.234866 Eh
Sum of electronic and zero-point Energies -635.391277 Eh
Sum of electronic and thermal Energies -635.376384 Eh
Sum of electronic and thermal Enthalpies -635.375440 Eh
Sum of electronic and thermal Free Energies -635.434146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4967 0.1333 0.1103 3.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2952 -85.8447 -102.2164 0.9090 -0.3973 1.3133

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