GENERAL INFO

Title: 000018161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15730
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: -820.120089938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3100 -0.8094 -0.2175 6.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8374 -100.7580 -118.4046 -4.8883 -1.5963 1.3158

JOB |

Energies

Energy Value Units
SCF Done: -820.120078079 Eh
Zero-point correction 0.289314 Eh
Thermal correction to Energy 0.307715 Eh
Thermal correction to Enthalpy 0.308659 Eh
Thermal correction to Gibbs Free Energy 0.240877 Eh
Sum of electronic and zero-point Energies -819.830764 Eh
Sum of electronic and thermal Energies -819.812363 Eh
Sum of electronic and thermal Enthalpies -819.811419 Eh
Sum of electronic and thermal Free Energies -819.879201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2975 0.9267 0.0532 6.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3986 -100.6378 -118.5425 4.8609 -0.1198 0.1197

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