GENERAL INFO

Title: 000112788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3
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: -745.027154653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9818 0.3295 -0.0831 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6477 -95.1704 -113.2304 -1.1678 -1.4490 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -745.027146277 Eh
Zero-point correction 0.284386 Eh
Thermal correction to Energy 0.301539 Eh
Thermal correction to Enthalpy 0.302483 Eh
Thermal correction to Gibbs Free Energy 0.238630 Eh
Sum of electronic and zero-point Energies -744.742761 Eh
Sum of electronic and thermal Energies -744.725608 Eh
Sum of electronic and thermal Enthalpies -744.724663 Eh
Sum of electronic and thermal Free Energies -744.788516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9951 0.1007 0.0195 3.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9484 -94.9358 -113.2714 -3.1282 -0.1219 0.0555

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