GENERAL INFO

Title: 000089867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -730.232031763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9634 -95.8807 -116.7410 -1.2108 8.2685 1.1708

JOB |

Energies

Energy Value Units
SCF Done: -730.232029792 Eh
Zero-point correction 0.320878 Eh
Thermal correction to Energy 0.339368 Eh
Thermal correction to Enthalpy 0.340312 Eh
Thermal correction to Gibbs Free Energy 0.273956 Eh
Sum of electronic and zero-point Energies -729.911151 Eh
Sum of electronic and thermal Energies -729.892662 Eh
Sum of electronic and thermal Enthalpies -729.891718 Eh
Sum of electronic and thermal Free Energies -729.958074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0004 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8492 -95.8661 -116.8701 1.3881 7.8496 -1.1375

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