GENERAL INFO

Title: 000262924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3
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: -821.156331933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8544 -3.3925 0.0049 6.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4361 -101.1026 -127.1281 6.9968 0.0517 -0.0698

JOB |

Energies

Energy Value Units
SCF Done: -821.156329611 Eh
Zero-point correction 0.299931 Eh
Thermal correction to Energy 0.317586 Eh
Thermal correction to Enthalpy 0.318530 Eh
Thermal correction to Gibbs Free Energy 0.252890 Eh
Sum of electronic and zero-point Energies -820.856398 Eh
Sum of electronic and thermal Energies -820.838744 Eh
Sum of electronic and thermal Enthalpies -820.837800 Eh
Sum of electronic and thermal Free Energies -820.903440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8660 -3.3726 0.0002 6.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6771 -101.4157 -127.1282 -8.0319 -0.0107 0.0043

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