GENERAL INFO

Title: 000298995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2
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: -809.870515765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5343 0.5110 -1.7178 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9410 -112.8622 -113.6569 0.8222 -5.3323 -3.2746

JOB |

Energies

Energy Value Units
SCF Done: -809.870530649 Eh
Zero-point correction 0.399837 Eh
Thermal correction to Energy 0.420817 Eh
Thermal correction to Enthalpy 0.421761 Eh
Thermal correction to Gibbs Free Energy 0.349590 Eh
Sum of electronic and zero-point Energies -809.470693 Eh
Sum of electronic and thermal Energies -809.449714 Eh
Sum of electronic and thermal Enthalpies -809.448770 Eh
Sum of electronic and thermal Free Energies -809.520940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 0.5702 -1.7109 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5003 -112.6122 -114.2994 0.8517 -5.2483 -3.2201

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