GENERAL INFO

Title: 000213648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O
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: -821.383903373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7951 1.9891 5.2537 5.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0635 -117.2606 -108.8448 -12.2546 1.8298 3.9178

JOB |

Energies

Energy Value Units
SCF Done: -821.383933352 Eh
Zero-point correction 0.317143 Eh
Thermal correction to Energy 0.334115 Eh
Thermal correction to Enthalpy 0.335059 Eh
Thermal correction to Gibbs Free Energy 0.271694 Eh
Sum of electronic and zero-point Energies -821.066790 Eh
Sum of electronic and thermal Energies -821.049819 Eh
Sum of electronic and thermal Enthalpies -821.048874 Eh
Sum of electronic and thermal Free Energies -821.112239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1997 -4.5084 -3.0999 5.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0856 -110.0633 -115.5602 10.0587 -7.8310 5.4653

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