GENERAL INFO

Title: 000164959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3
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: -935.365622500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7958 -5.4980 -0.0003 5.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5601 -117.5645 -133.5123 -3.0066 -0.0137 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -935.365606317 Eh
Zero-point correction 0.317565 Eh
Thermal correction to Energy 0.336085 Eh
Thermal correction to Enthalpy 0.337030 Eh
Thermal correction to Gibbs Free Energy 0.272064 Eh
Sum of electronic and zero-point Energies -935.048041 Eh
Sum of electronic and thermal Energies -935.029521 Eh
Sum of electronic and thermal Enthalpies -935.028577 Eh
Sum of electronic and thermal Free Energies -935.093542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9256 -5.4541 -0.0003 5.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7481 -118.4907 -133.5125 -3.8324 -0.0131 0.0179

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