GENERAL INFO

Title: 000234080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O
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: -934.408027088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8342 5.8513 4.9467 8.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9156 -125.3641 -126.6793 -3.4891 -4.2617 0.9745

JOB |

Energies

Energy Value Units
SCF Done: -934.407935528 Eh
Zero-point correction 0.309947 Eh
Thermal correction to Energy 0.329581 Eh
Thermal correction to Enthalpy 0.330526 Eh
Thermal correction to Gibbs Free Energy 0.257685 Eh
Sum of electronic and zero-point Energies -934.097989 Eh
Sum of electronic and thermal Energies -934.078354 Eh
Sum of electronic and thermal Enthalpies -934.077410 Eh
Sum of electronic and thermal Free Energies -934.150250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9351 -7.6214 -0.1765 8.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6987 -123.6334 -127.1713 -4.8624 0.2241 0.3442

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