GENERAL INFO

Title: 000031044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 1
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: -820.142309647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1045 0.0474 -0.9649 0.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3454 -107.6524 -111.3417 -1.7115 -1.0722 4.2589

JOB |

Energies

Energy Value Units
SCF Done: -820.142308189 Eh
Zero-point correction 0.292503 Eh
Thermal correction to Energy 0.310061 Eh
Thermal correction to Enthalpy 0.311005 Eh
Thermal correction to Gibbs Free Energy 0.244408 Eh
Sum of electronic and zero-point Energies -819.849806 Eh
Sum of electronic and thermal Energies -819.832248 Eh
Sum of electronic and thermal Enthalpies -819.831303 Eh
Sum of electronic and thermal Free Energies -819.897900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 0.2213 -0.9416 0.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3616 -109.7735 -110.0494 -1.3586 -0.4334 4.0066

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