GENERAL INFO

Title: 000082770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.977602189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1034 -0.7121 3.4273 3.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0387 -116.4285 -105.9970 -0.4882 10.9538 -2.3062

JOB |

Energies

Energy Value Units
SCF Done: -839.977579712 Eh
Zero-point correction 0.278182 Eh
Thermal correction to Energy 0.295806 Eh
Thermal correction to Enthalpy 0.296750 Eh
Thermal correction to Gibbs Free Energy 0.230496 Eh
Sum of electronic and zero-point Energies -839.699398 Eh
Sum of electronic and thermal Energies -839.681773 Eh
Sum of electronic and thermal Enthalpies -839.680829 Eh
Sum of electronic and thermal Free Energies -839.747084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0689 -3.5000 -0.0989 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1949 -105.0612 -116.9370 -11.2236 0.2491 0.8764

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