GENERAL INFO

Title: 000042404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -883.630978136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2778 -0.2836 0.5022 1.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9019 -115.7723 -133.6982 -9.1190 -2.4144 -1.1918

JOB |

Energies

Energy Value Units
SCF Done: -883.631056232 Eh
Zero-point correction 0.369628 Eh
Thermal correction to Energy 0.389099 Eh
Thermal correction to Enthalpy 0.390043 Eh
Thermal correction to Gibbs Free Energy 0.322162 Eh
Sum of electronic and zero-point Energies -883.261428 Eh
Sum of electronic and thermal Energies -883.241957 Eh
Sum of electronic and thermal Enthalpies -883.241013 Eh
Sum of electronic and thermal Free Energies -883.308894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3054 0.0861 0.5036 1.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9006 -121.1363 -133.6449 -9.3432 -1.9265 -1.8914

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