GENERAL INFO

Title: 000201187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -781.903723056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 -2.0946 -1.9736 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8193 -102.3223 -107.6832 7.1576 8.4186 -5.1951

JOB |

Energies

Energy Value Units
SCF Done: -781.903707797 Eh
Zero-point correction 0.275254 Eh
Thermal correction to Energy 0.289927 Eh
Thermal correction to Enthalpy 0.290871 Eh
Thermal correction to Gibbs Free Energy 0.232580 Eh
Sum of electronic and zero-point Energies -781.628453 Eh
Sum of electronic and thermal Energies -781.613781 Eh
Sum of electronic and thermal Enthalpies -781.612837 Eh
Sum of electronic and thermal Free Energies -781.671128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0924 1.9603 -2.1062 2.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9334 -101.8655 -108.3250 6.5933 -8.7505 4.9094

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