GENERAL INFO

Title: 000064909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -764.896278350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 0.4018 2.0043 2.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5149 -107.0060 -102.8007 3.6198 -0.8706 5.6227

JOB |

Energies

Energy Value Units
SCF Done: -764.896231133 Eh
Zero-point correction 0.276862 Eh
Thermal correction to Energy 0.293513 Eh
Thermal correction to Enthalpy 0.294458 Eh
Thermal correction to Gibbs Free Energy 0.229688 Eh
Sum of electronic and zero-point Energies -764.619370 Eh
Sum of electronic and thermal Energies -764.602718 Eh
Sum of electronic and thermal Enthalpies -764.601774 Eh
Sum of electronic and thermal Free Energies -764.666544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 -0.7024 -1.9218 2.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4993 -105.1126 -104.8483 -3.4817 1.2474 6.0865

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