GENERAL INFO

Title: 000135296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -896.300810461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7484 1.1655 -0.1452 3.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3793 -108.3345 -127.7824 -5.6905 0.9967 -1.9556

JOB |

Energies

Energy Value Units
SCF Done: -896.300778213 Eh
Zero-point correction 0.303701 Eh
Thermal correction to Energy 0.322401 Eh
Thermal correction to Enthalpy 0.323345 Eh
Thermal correction to Gibbs Free Energy 0.254893 Eh
Sum of electronic and zero-point Energies -895.997078 Eh
Sum of electronic and thermal Energies -895.978377 Eh
Sum of electronic and thermal Enthalpies -895.977433 Eh
Sum of electronic and thermal Free Energies -896.045885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6879 1.3488 0.0978 3.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3188 -109.0794 -127.8362 5.9317 1.1099 1.5626

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