GENERAL INFO

Title: 000046080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31503
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: -840.064063342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0365 0.0361 0.0133 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2188 -99.1065 -118.4781 10.6846 -2.5160 -4.4387

JOB |

Energies

Energy Value Units
SCF Done: -840.063971818 Eh
Zero-point correction 0.279714 Eh
Thermal correction to Energy 0.297565 Eh
Thermal correction to Enthalpy 0.298509 Eh
Thermal correction to Gibbs Free Energy 0.231060 Eh
Sum of electronic and zero-point Energies -839.784258 Eh
Sum of electronic and thermal Energies -839.766407 Eh
Sum of electronic and thermal Enthalpies -839.765462 Eh
Sum of electronic and thermal Free Energies -839.832912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0355 0.0526 0.0273 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8991 -97.7171 -119.4484 11.1839 -0.0291 -0.0077

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