GENERAL INFO

Title: 000240740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3
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: -859.147889681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6497 6.8810 0.0127 10.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7179 -140.6590 -113.0387 -9.3437 9.3380 -4.1124

JOB |

Energies

Energy Value Units
SCF Done: -859.147859606 Eh
Zero-point correction 0.301618 Eh
Thermal correction to Energy 0.321673 Eh
Thermal correction to Enthalpy 0.322617 Eh
Thermal correction to Gibbs Free Energy 0.250629 Eh
Sum of electronic and zero-point Energies -858.846241 Eh
Sum of electronic and thermal Energies -858.826187 Eh
Sum of electronic and thermal Enthalpies -858.825242 Eh
Sum of electronic and thermal Free Energies -858.897231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7743 6.7345 0.2569 10.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6230 -139.1883 -116.6595 -13.0340 8.2881 -6.9722

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