GENERAL INFO

Title: 000029557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -692.149342450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 1.1926 0.7040 1.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7165 -93.1957 -103.5633 -6.4297 -2.2227 5.9489

JOB |

Energies

Energy Value Units
SCF Done: -692.149352618 Eh
Zero-point correction 0.317650 Eh
Thermal correction to Energy 0.332669 Eh
Thermal correction to Enthalpy 0.333613 Eh
Thermal correction to Gibbs Free Energy 0.275618 Eh
Sum of electronic and zero-point Energies -691.831703 Eh
Sum of electronic and thermal Energies -691.816683 Eh
Sum of electronic and thermal Enthalpies -691.815739 Eh
Sum of electronic and thermal Free Energies -691.873734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3672 1.3446 -0.3186 1.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9218 -91.9660 -104.6961 -6.4787 2.6371 -4.8051

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