GENERAL INFO

Title: 000226632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143852
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: -934.357604423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5173 2.7323 -2.3181 3.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0307 -124.3519 -123.8803 -4.0239 -6.2965 -2.6453

JOB |

Energies

Energy Value Units
SCF Done: -934.357572054 Eh
Zero-point correction 0.310392 Eh
Thermal correction to Energy 0.329564 Eh
Thermal correction to Enthalpy 0.330509 Eh
Thermal correction to Gibbs Free Energy 0.260188 Eh
Sum of electronic and zero-point Energies -934.047180 Eh
Sum of electronic and thermal Energies -934.028008 Eh
Sum of electronic and thermal Enthalpies -934.027063 Eh
Sum of electronic and thermal Free Energies -934.097384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5127 -2.9391 2.0531 3.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5980 -123.8291 -124.7169 3.5684 6.4690 -2.6079

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