GENERAL INFO

Title: 000291077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2
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: -731.369269550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8127 -3.0651 -0.6412 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4165 -124.3018 -104.6088 2.1138 1.0079 -9.7150

JOB |

Energies

Energy Value Units
SCF Done: -731.369094885 Eh
Zero-point correction 0.344222 Eh
Thermal correction to Energy 0.361933 Eh
Thermal correction to Enthalpy 0.362878 Eh
Thermal correction to Gibbs Free Energy 0.298240 Eh
Sum of electronic and zero-point Energies -731.024873 Eh
Sum of electronic and thermal Energies -731.007161 Eh
Sum of electronic and thermal Enthalpies -731.006217 Eh
Sum of electronic and thermal Free Energies -731.070855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9090 -2.9023 -1.0105 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0511 -121.6010 -107.4001 3.1656 1.8022 -11.8711

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