GENERAL INFO

Title: 000100076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -769.455016008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 0.5377 -0.4010 1.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2698 -111.7172 -116.0517 8.0639 -3.8866 -3.1582

JOB |

Energies

Energy Value Units
SCF Done: -769.455019826 Eh
Zero-point correction 0.352679 Eh
Thermal correction to Energy 0.369853 Eh
Thermal correction to Enthalpy 0.370797 Eh
Thermal correction to Gibbs Free Energy 0.308473 Eh
Sum of electronic and zero-point Energies -769.102340 Eh
Sum of electronic and thermal Energies -769.085167 Eh
Sum of electronic and thermal Enthalpies -769.084222 Eh
Sum of electronic and thermal Free Energies -769.146546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1309 -0.5129 -0.4074 1.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7213 -112.0844 -115.9979 7.7577 4.0690 3.1182

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