GENERAL INFO

Title: 000059569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 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: -766.107691458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 1.8525 -0.1640 1.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3487 -104.2742 -108.0218 -0.1134 1.2453 0.4863

JOB |

Energies

Energy Value Units
SCF Done: -766.107693665 Eh
Zero-point correction 0.302286 Eh
Thermal correction to Energy 0.317470 Eh
Thermal correction to Enthalpy 0.318414 Eh
Thermal correction to Gibbs Free Energy 0.259119 Eh
Sum of electronic and zero-point Energies -765.805407 Eh
Sum of electronic and thermal Energies -765.790224 Eh
Sum of electronic and thermal Enthalpies -765.789280 Eh
Sum of electronic and thermal Free Energies -765.848575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4589 1.8553 0.1645 1.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3709 -104.4525 -108.0585 0.1579 1.0998 -0.6182

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