GENERAL INFO

Title: 000198887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -896.800472478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8324 2.0324 1.9546 4.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3815 -90.0699 -106.6098 -8.9081 10.0409 -12.9915

JOB |

Energies

Energy Value Units
SCF Done: -896.800400059 Eh
Zero-point correction 0.331874 Eh
Thermal correction to Energy 0.349947 Eh
Thermal correction to Enthalpy 0.350891 Eh
Thermal correction to Gibbs Free Energy 0.284786 Eh
Sum of electronic and zero-point Energies -896.468526 Eh
Sum of electronic and thermal Energies -896.450453 Eh
Sum of electronic and thermal Enthalpies -896.449509 Eh
Sum of electronic and thermal Free Energies -896.515614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7264 -0.4027 -3.7582 4.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9166 -84.0921 -111.2473 13.4466 -3.7008 3.7569

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