GENERAL INFO

Title: 000131444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -753.412703204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1406 -0.7762 0.4650 0.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2904 -106.6438 -119.4486 0.5094 4.8121 -1.3229

JOB |

Energies

Energy Value Units
SCF Done: -753.412713748 Eh
Zero-point correction 0.361688 Eh
Thermal correction to Energy 0.379587 Eh
Thermal correction to Enthalpy 0.380531 Eh
Thermal correction to Gibbs Free Energy 0.312378 Eh
Sum of electronic and zero-point Energies -753.051025 Eh
Sum of electronic and thermal Energies -753.033127 Eh
Sum of electronic and thermal Enthalpies -753.032183 Eh
Sum of electronic and thermal Free Energies -753.100336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 0.7598 0.4934 0.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2544 -106.7759 -119.3636 0.7470 -4.7484 1.8418

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