GENERAL INFO

Title: 000098062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62199
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: -883.588431890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7165 1.3189 4.4354 4.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7228 -128.1192 -133.1498 -3.0468 -8.7717 -11.2432

JOB |

Energies

Energy Value Units
SCF Done: -883.588371155 Eh
Zero-point correction 0.368042 Eh
Thermal correction to Energy 0.387581 Eh
Thermal correction to Enthalpy 0.388525 Eh
Thermal correction to Gibbs Free Energy 0.317355 Eh
Sum of electronic and zero-point Energies -883.220329 Eh
Sum of electronic and thermal Energies -883.200790 Eh
Sum of electronic and thermal Enthalpies -883.199846 Eh
Sum of electronic and thermal Free Energies -883.271016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -0.6012 -4.6091 4.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2980 -124.5974 -136.2327 1.9306 9.7941 -9.5280

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