GENERAL INFO

Title: 000102372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -882.359456805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.9663 0.0007 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6149 -120.8320 -116.6650 0.0045 -3.5000 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -882.359441890 Eh
Zero-point correction 0.341643 Eh
Thermal correction to Energy 0.362106 Eh
Thermal correction to Enthalpy 0.363050 Eh
Thermal correction to Gibbs Free Energy 0.287066 Eh
Sum of electronic and zero-point Energies -882.017799 Eh
Sum of electronic and thermal Energies -881.997336 Eh
Sum of electronic and thermal Enthalpies -881.996392 Eh
Sum of electronic and thermal Free Energies -882.072376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.9661 0.0001 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8678 -120.4756 -116.4134 0.0032 -3.1519 0.0075

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