GENERAL INFO

Title: 000182326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2
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: -843.217638237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0204 -3.0224 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8013 -110.6999 -117.6904 -6.1592 0.0344 -0.0644

JOB |

Energies

Energy Value Units
SCF Done: -843.217638570 Eh
Zero-point correction 0.318128 Eh
Thermal correction to Energy 0.336367 Eh
Thermal correction to Enthalpy 0.337311 Eh
Thermal correction to Gibbs Free Energy 0.270709 Eh
Sum of electronic and zero-point Energies -842.899511 Eh
Sum of electronic and thermal Energies -842.881271 Eh
Sum of electronic and thermal Enthalpies -842.880327 Eh
Sum of electronic and thermal Free Energies -842.946930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0015 -3.0224 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8044 -110.6961 -117.5431 -6.1561 0.0025 0.0001

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