GENERAL INFO

Title: 000038065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -765.090776548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4803 -1.0976 -5.4509 5.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6785 -108.2797 -112.4236 -0.8362 1.5420 -4.5806

JOB |

Energies

Energy Value Units
SCF Done: -765.090751122 Eh
Zero-point correction 0.288207 Eh
Thermal correction to Energy 0.306332 Eh
Thermal correction to Enthalpy 0.307276 Eh
Thermal correction to Gibbs Free Energy 0.238639 Eh
Sum of electronic and zero-point Energies -764.802544 Eh
Sum of electronic and thermal Energies -764.784419 Eh
Sum of electronic and thermal Enthalpies -764.783475 Eh
Sum of electronic and thermal Free Energies -764.852112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3836 -4.0134 -3.8590 5.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9131 -112.8582 -106.0178 4.5562 4.9504 -2.6246

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