GENERAL INFO

Title: 000014151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9511
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: -764.888567114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9213 -0.3130 2.0873 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8622 -102.8522 -99.8870 2.4427 -5.8937 -3.6953

JOB |

Energies

Energy Value Units
SCF Done: -764.888550304 Eh
Zero-point correction 0.276750 Eh
Thermal correction to Energy 0.293031 Eh
Thermal correction to Enthalpy 0.293975 Eh
Thermal correction to Gibbs Free Energy 0.226684 Eh
Sum of electronic and zero-point Energies -764.611801 Eh
Sum of electronic and thermal Energies -764.595520 Eh
Sum of electronic and thermal Enthalpies -764.594576 Eh
Sum of electronic and thermal Free Energies -764.661867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0454 -1.0626 1.7554 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0239 -100.2572 -103.6113 4.5446 -4.2993 -3.0655

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