GENERAL INFO

Title: 000268078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O2
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: -896.486880001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 3.6109 1.2484 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7612 -117.1882 -126.2619 -0.2743 -9.5880 -7.8742

JOB |

Energies

Energy Value Units
SCF Done: -896.486818889 Eh
Zero-point correction 0.317154 Eh
Thermal correction to Energy 0.336563 Eh
Thermal correction to Enthalpy 0.337508 Eh
Thermal correction to Gibbs Free Energy 0.268250 Eh
Sum of electronic and zero-point Energies -896.169665 Eh
Sum of electronic and thermal Energies -896.150255 Eh
Sum of electronic and thermal Enthalpies -896.149311 Eh
Sum of electronic and thermal Free Energies -896.218569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 2.9722 -2.3979 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6151 -113.6633 -130.8377 -3.3134 -8.5576 3.5321

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