GENERAL INFO

Title: 000155324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -559.533258256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 -0.1343 0.8275 0.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5506 -77.4081 -89.7581 0.9930 -2.0115 -0.3045

JOB |

Energies

Energy Value Units
SCF Done: -559.533258045 Eh
Zero-point correction 0.265253 Eh
Thermal correction to Energy 0.278864 Eh
Thermal correction to Enthalpy 0.279808 Eh
Thermal correction to Gibbs Free Energy 0.223839 Eh
Sum of electronic and zero-point Energies -559.268005 Eh
Sum of electronic and thermal Energies -559.254394 Eh
Sum of electronic and thermal Enthalpies -559.253450 Eh
Sum of electronic and thermal Free Energies -559.309419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2360 0.1290 0.8272 0.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5788 -77.4142 -89.8014 0.9620 1.8415 0.3711

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