GENERAL INFO

Title: 000240483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2
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: -808.684728904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0767 -2.3535 0.4159 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4936 -115.6017 -117.3595 -0.0273 -4.7971 -0.8481

JOB |

Energies

Energy Value Units
SCF Done: -808.684752780 Eh
Zero-point correction 0.376069 Eh
Thermal correction to Energy 0.397171 Eh
Thermal correction to Enthalpy 0.398116 Eh
Thermal correction to Gibbs Free Energy 0.323506 Eh
Sum of electronic and zero-point Energies -808.308684 Eh
Sum of electronic and thermal Energies -808.287581 Eh
Sum of electronic and thermal Enthalpies -808.286637 Eh
Sum of electronic and thermal Free Energies -808.361247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0648 -2.3730 0.2913 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2046 -115.7849 -117.7436 0.2307 -3.6585 -0.6812

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