GENERAL INFO

Title: 000050484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 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: -841.235766502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1608 -5.6155 -0.9577 6.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5566 -100.2959 -110.3964 -13.0145 8.8265 -8.1557

JOB |

Energies

Energy Value Units
SCF Done: -841.235767941 Eh
Zero-point correction 0.303998 Eh
Thermal correction to Energy 0.321054 Eh
Thermal correction to Enthalpy 0.321998 Eh
Thermal correction to Gibbs Free Energy 0.258102 Eh
Sum of electronic and zero-point Energies -840.931770 Eh
Sum of electronic and thermal Energies -840.914714 Eh
Sum of electronic and thermal Enthalpies -840.913770 Eh
Sum of electronic and thermal Free Energies -840.977666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1223 5.5893 -1.1732 6.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0996 -99.1307 -110.7864 -13.9231 -8.0392 7.8060

Report data Creative Commons License
This HTML file Creative Commons License