GENERAL INFO

Title: 000135360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68996
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: -896.299116183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6564 0.0464 0.1439 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8933 -113.5817 -128.2227 7.5986 -0.5454 -1.6056

JOB |

Energies

Energy Value Units
SCF Done: -896.299105074 Eh
Zero-point correction 0.302619 Eh
Thermal correction to Energy 0.321865 Eh
Thermal correction to Enthalpy 0.322809 Eh
Thermal correction to Gibbs Free Energy 0.252649 Eh
Sum of electronic and zero-point Energies -895.996486 Eh
Sum of electronic and thermal Energies -895.977241 Eh
Sum of electronic and thermal Enthalpies -895.976296 Eh
Sum of electronic and thermal Free Energies -896.046456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6566 -0.0333 0.1438 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7048 -113.5788 -128.3036 7.5255 0.3811 1.1790

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