GENERAL INFO

Title: 000042397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31942
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: -883.618373136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0766 -0.9541 0.3328 1.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8748 -124.1341 -131.5464 -6.5106 7.5897 1.0692

JOB |

Energies

Energy Value Units
SCF Done: -883.618409137 Eh
Zero-point correction 0.369392 Eh
Thermal correction to Energy 0.388485 Eh
Thermal correction to Enthalpy 0.389429 Eh
Thermal correction to Gibbs Free Energy 0.321697 Eh
Sum of electronic and zero-point Energies -883.249017 Eh
Sum of electronic and thermal Energies -883.229924 Eh
Sum of electronic and thermal Enthalpies -883.228980 Eh
Sum of electronic and thermal Free Energies -883.296712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0783 0.9649 0.2937 1.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3063 -124.2013 -131.3560 -6.9187 -7.4572 -1.2423

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