GENERAL INFO

Title: 000188985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -731.389676976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9821 -1.0899 -0.0739 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6850 -101.9434 -113.1993 -1.9942 1.2889 -5.8388

JOB |

Energies

Energy Value Units
SCF Done: -731.389750744 Eh
Zero-point correction 0.344309 Eh
Thermal correction to Energy 0.362548 Eh
Thermal correction to Enthalpy 0.363492 Eh
Thermal correction to Gibbs Free Energy 0.296194 Eh
Sum of electronic and zero-point Energies -731.045442 Eh
Sum of electronic and thermal Energies -731.027203 Eh
Sum of electronic and thermal Enthalpies -731.026258 Eh
Sum of electronic and thermal Free Energies -731.093557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9496 -1.1013 -0.3335 2.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8356 -100.1871 -115.2018 -2.7189 0.8230 -2.7996

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