GENERAL INFO

Title: 000178536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104543
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: -896.547560165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9932 -6.3568 0.2659 8.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2968 -118.5840 -122.6488 18.8110 -16.4301 10.9952

JOB |

Energies

Energy Value Units
SCF Done: -896.547579137 Eh
Zero-point correction 0.320882 Eh
Thermal correction to Energy 0.339843 Eh
Thermal correction to Enthalpy 0.340787 Eh
Thermal correction to Gibbs Free Energy 0.270655 Eh
Sum of electronic and zero-point Energies -896.226697 Eh
Sum of electronic and thermal Energies -896.207736 Eh
Sum of electronic and thermal Enthalpies -896.206792 Eh
Sum of electronic and thermal Free Energies -896.276924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1534 -6.2325 0.0877 8.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9716 -116.2728 -121.5423 19.1758 -16.5163 9.5250

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