GENERAL INFO

Title: 000110984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88720
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: -751.000437339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 0.3816 0.4798 0.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6271 -110.9067 -106.3304 -2.1333 0.4926 -4.3636

JOB |

Energies

Energy Value Units
SCF Done: -751.000402815 Eh
Zero-point correction 0.317288 Eh
Thermal correction to Energy 0.334291 Eh
Thermal correction to Enthalpy 0.335235 Eh
Thermal correction to Gibbs Free Energy 0.271060 Eh
Sum of electronic and zero-point Energies -750.683115 Eh
Sum of electronic and thermal Energies -750.666112 Eh
Sum of electronic and thermal Enthalpies -750.665167 Eh
Sum of electronic and thermal Free Energies -750.729343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5682 0.4668 -0.4871 0.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5208 -109.8793 -106.5338 2.6660 -0.2017 4.4447

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