GENERAL INFO

Title: 000174440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104196
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: -896.298594286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5375 0.3727 0.1342 1.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4725 -115.0651 -128.0652 7.6169 0.1570 -1.1004

JOB |

Energies

Energy Value Units
SCF Done: -896.298599493 Eh
Zero-point correction 0.302702 Eh
Thermal correction to Energy 0.321897 Eh
Thermal correction to Enthalpy 0.322841 Eh
Thermal correction to Gibbs Free Energy 0.253101 Eh
Sum of electronic and zero-point Energies -895.995897 Eh
Sum of electronic and thermal Energies -895.976703 Eh
Sum of electronic and thermal Enthalpies -895.975758 Eh
Sum of electronic and thermal Free Energies -896.045498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5431 -0.3432 -0.1465 1.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0945 -115.2625 -128.0973 -7.0511 -0.4742 -0.8312

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