GENERAL INFO

Title: 000006726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -807.476407014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2639 0.0502 0.1790 0.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6925 -113.4387 -112.4686 0.1512 5.8465 0.3656

JOB |

Energies

Energy Value Units
SCF Done: -807.476322974 Eh
Zero-point correction 0.357410 Eh
Thermal correction to Energy 0.375136 Eh
Thermal correction to Enthalpy 0.376080 Eh
Thermal correction to Gibbs Free Energy 0.310193 Eh
Sum of electronic and zero-point Energies -807.118913 Eh
Sum of electronic and thermal Energies -807.101187 Eh
Sum of electronic and thermal Enthalpies -807.100243 Eh
Sum of electronic and thermal Free Energies -807.166130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2794 0.0134 0.1626 0.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9356 -113.4607 -113.2864 -0.0978 6.1441 -0.1506

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