GENERAL INFO

Title: 000068127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 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: -896.494733734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7256 1.6008 -4.9973 7.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3682 -104.1913 -118.1623 -2.3441 0.4963 9.6903

JOB |

Energies

Energy Value Units
SCF Done: -896.494729176 Eh
Zero-point correction 0.318295 Eh
Thermal correction to Energy 0.338186 Eh
Thermal correction to Enthalpy 0.339130 Eh
Thermal correction to Gibbs Free Energy 0.267685 Eh
Sum of electronic and zero-point Energies -896.176435 Eh
Sum of electronic and thermal Energies -896.156543 Eh
Sum of electronic and thermal Enthalpies -896.155599 Eh
Sum of electronic and thermal Free Energies -896.227044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7034 -1.8501 4.9366 7.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5931 -104.1489 -119.0110 3.6733 -0.4453 9.4189

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