GENERAL INFO

Title: 000048700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30145
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: -751.048415869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -0.5219 0.7859 0.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4012 -101.9294 -118.0914 1.5037 -1.5858 -0.3670

JOB |

Energies

Energy Value Units
SCF Done: -751.048447746 Eh
Zero-point correction 0.319447 Eh
Thermal correction to Energy 0.335356 Eh
Thermal correction to Enthalpy 0.336300 Eh
Thermal correction to Gibbs Free Energy 0.276377 Eh
Sum of electronic and zero-point Energies -750.729000 Eh
Sum of electronic and thermal Energies -750.713092 Eh
Sum of electronic and thermal Enthalpies -750.712148 Eh
Sum of electronic and thermal Free Energies -750.772070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2229 -0.5139 0.7840 0.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2717 -102.1512 -118.1155 1.2702 -1.5840 -0.1446

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