GENERAL INFO

Title: 000070048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -768.230196942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3099 -0.6567 -1.5521 1.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1134 -112.6685 -104.9319 -6.8920 -4.6706 -2.6865

JOB |

Energies

Energy Value Units
SCF Done: -768.230180577 Eh
Zero-point correction 0.330492 Eh
Thermal correction to Energy 0.346775 Eh
Thermal correction to Enthalpy 0.347719 Eh
Thermal correction to Gibbs Free Energy 0.284673 Eh
Sum of electronic and zero-point Energies -767.899688 Eh
Sum of electronic and thermal Energies -767.883406 Eh
Sum of electronic and thermal Enthalpies -767.882462 Eh
Sum of electronic and thermal Free Energies -767.945508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7663 0.2150 -1.5176 1.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7945 -106.5796 -104.2270 -0.1040 4.0359 -0.8471

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