GENERAL INFO

Title: 000037358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25550
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: -751.015104579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6057 -0.2228 0.4894 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6911 -102.3359 -111.9898 5.3393 0.9765 -3.0672

JOB |

Energies

Energy Value Units
SCF Done: -751.015115662 Eh
Zero-point correction 0.318660 Eh
Thermal correction to Energy 0.335360 Eh
Thermal correction to Enthalpy 0.336305 Eh
Thermal correction to Gibbs Free Energy 0.274494 Eh
Sum of electronic and zero-point Energies -750.696455 Eh
Sum of electronic and thermal Energies -750.679755 Eh
Sum of electronic and thermal Enthalpies -750.678811 Eh
Sum of electronic and thermal Free Energies -750.740622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6119 -0.1886 -0.4829 1.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7378 -102.1806 -111.9476 -5.0350 0.9825 3.2080

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