GENERAL INFO

Title: 000144000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -728.974390183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 2.7937 0.0049 2.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0709 -102.3371 -102.6521 -0.0083 3.6275 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -728.974387709 Eh
Zero-point correction 0.302310 Eh
Thermal correction to Energy 0.317261 Eh
Thermal correction to Enthalpy 0.318205 Eh
Thermal correction to Gibbs Free Energy 0.258900 Eh
Sum of electronic and zero-point Energies -728.672078 Eh
Sum of electronic and thermal Energies -728.657127 Eh
Sum of electronic and thermal Enthalpies -728.656183 Eh
Sum of electronic and thermal Free Energies -728.715488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 2.7936 -0.0018 2.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1610 -102.7992 -102.5618 -0.0007 3.5961 0.0020

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