GENERAL INFO

Title: 000085989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -847.966523090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7872 -0.6183 -0.1311 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6437 -117.6782 -132.6426 -1.7877 -0.4533 -4.4641

JOB |

Energies

Energy Value Units
SCF Done: -847.966509116 Eh
Zero-point correction 0.403806 Eh
Thermal correction to Energy 0.426184 Eh
Thermal correction to Enthalpy 0.427128 Eh
Thermal correction to Gibbs Free Energy 0.347618 Eh
Sum of electronic and zero-point Energies -847.562703 Eh
Sum of electronic and thermal Energies -847.540325 Eh
Sum of electronic and thermal Enthalpies -847.539381 Eh
Sum of electronic and thermal Free Energies -847.618892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7806 -0.6552 0.0802 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5044 -118.6200 -131.6859 1.7178 -0.2680 5.8004

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