GENERAL INFO

Title: 000174445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104179
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: -896.294237908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0465 -1.3076 0.0162 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6642 -109.4668 -128.2117 -16.5104 -1.3863 -1.1442

JOB |

Energies

Energy Value Units
SCF Done: -896.294241215 Eh
Zero-point correction 0.304200 Eh
Thermal correction to Energy 0.322731 Eh
Thermal correction to Enthalpy 0.323675 Eh
Thermal correction to Gibbs Free Energy 0.256056 Eh
Sum of electronic and zero-point Energies -895.990041 Eh
Sum of electronic and thermal Energies -895.971510 Eh
Sum of electronic and thermal Enthalpies -895.970566 Eh
Sum of electronic and thermal Free Energies -896.038185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0419 1.3149 -0.0078 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1979 -109.7594 -128.2485 -16.4969 1.4065 1.0447

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