GENERAL INFO

Title: 000122000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92147
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: -896.292882246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9219 0.2840 -0.2294 0.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7237 -114.4280 -128.2141 8.2144 0.2083 2.2537

JOB |

Energies

Energy Value Units
SCF Done: -896.292881993 Eh
Zero-point correction 0.304094 Eh
Thermal correction to Energy 0.322626 Eh
Thermal correction to Enthalpy 0.323570 Eh
Thermal correction to Gibbs Free Energy 0.255801 Eh
Sum of electronic and zero-point Energies -895.988788 Eh
Sum of electronic and thermal Energies -895.970256 Eh
Sum of electronic and thermal Enthalpies -895.969312 Eh
Sum of electronic and thermal Free Energies -896.037081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9228 -0.2807 0.2297 0.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5470 -114.3689 -128.2560 -8.2591 -0.2324 2.1297

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