GENERAL INFO

Title: 000005162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2944
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: -896.301544237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3363 4.4042 0.3383 6.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7424 -105.6902 -128.6158 -31.4384 -3.8732 4.3039

JOB |

Energies

Energy Value Units
SCF Done: -896.301549323 Eh
Zero-point correction 0.304370 Eh
Thermal correction to Energy 0.323010 Eh
Thermal correction to Enthalpy 0.323954 Eh
Thermal correction to Gibbs Free Energy 0.254704 Eh
Sum of electronic and zero-point Energies -895.997179 Eh
Sum of electronic and thermal Energies -895.978540 Eh
Sum of electronic and thermal Enthalpies -895.977595 Eh
Sum of electronic and thermal Free Energies -896.046845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3334 4.4200 0.0127 6.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8667 -105.1286 -129.3170 -31.8823 -0.0201 -0.0619

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