GENERAL INFO

Title: 000208930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123163
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: -883.585559638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0870 -0.0001 -1.5373 1.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0961 -122.7277 -126.7083 -0.0002 -4.7005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -883.585588551 Eh
Zero-point correction 0.369299 Eh
Thermal correction to Energy 0.387903 Eh
Thermal correction to Enthalpy 0.388847 Eh
Thermal correction to Gibbs Free Energy 0.323913 Eh
Sum of electronic and zero-point Energies -883.216289 Eh
Sum of electronic and thermal Energies -883.197685 Eh
Sum of electronic and thermal Enthalpies -883.196741 Eh
Sum of electronic and thermal Free Energies -883.261675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1093 0.0000 1.5359 1.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9344 -122.7273 -127.0450 0.0000 4.8066 0.0000

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