GENERAL INFO

Title: 000135328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69020
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: -769.465548870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7822 0.3130 -0.1731 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3862 -108.0471 -115.7103 -7.5685 -0.0969 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -769.465557484 Eh
Zero-point correction 0.351999 Eh
Thermal correction to Energy 0.369650 Eh
Thermal correction to Enthalpy 0.370594 Eh
Thermal correction to Gibbs Free Energy 0.305354 Eh
Sum of electronic and zero-point Energies -769.113558 Eh
Sum of electronic and thermal Energies -769.095907 Eh
Sum of electronic and thermal Enthalpies -769.094963 Eh
Sum of electronic and thermal Free Energies -769.160203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7964 -0.1343 0.1727 2.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0515 -107.0474 -115.7072 7.3184 0.2538 0.2507

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