GENERAL INFO

Title: 000135949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -751.024749845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0271 -0.8678 0.5430 1.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8017 -108.9061 -108.6791 2.4877 3.3212 0.0667

JOB |

Energies

Energy Value Units
SCF Done: -751.024764274 Eh
Zero-point correction 0.320660 Eh
Thermal correction to Energy 0.335935 Eh
Thermal correction to Enthalpy 0.336879 Eh
Thermal correction to Gibbs Free Energy 0.276980 Eh
Sum of electronic and zero-point Energies -750.704104 Eh
Sum of electronic and thermal Energies -750.688830 Eh
Sum of electronic and thermal Enthalpies -750.687885 Eh
Sum of electronic and thermal Free Energies -750.747785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0429 -0.7942 -0.6204 1.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7228 -109.1580 -108.7761 -2.4710 3.1191 -0.0293

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