GENERAL INFO

Title: 000135301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69032
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: -781.910313082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 0.6213 -0.3101 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5503 -100.0762 -116.9265 5.1201 -0.0617 1.1531

JOB |

Energies

Energy Value Units
SCF Done: -781.910320095 Eh
Zero-point correction 0.272811 Eh
Thermal correction to Energy 0.288639 Eh
Thermal correction to Enthalpy 0.289583 Eh
Thermal correction to Gibbs Free Energy 0.228122 Eh
Sum of electronic and zero-point Energies -781.637509 Eh
Sum of electronic and thermal Energies -781.621682 Eh
Sum of electronic and thermal Enthalpies -781.620737 Eh
Sum of electronic and thermal Free Energies -781.682198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5415 -0.6708 0.3101 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8150 -99.7954 -116.9423 -5.3681 0.0650 1.0488

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