GENERAL INFO

Title: 000105992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -763.910672382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3455 -1.4545 -0.3523 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5081 -117.0094 -105.3061 -18.7606 5.3475 4.2301

JOB |

Energies

Energy Value Units
SCF Done: -763.910676084 Eh
Zero-point correction 0.266783 Eh
Thermal correction to Energy 0.284287 Eh
Thermal correction to Enthalpy 0.285231 Eh
Thermal correction to Gibbs Free Energy 0.217679 Eh
Sum of electronic and zero-point Energies -763.643893 Eh
Sum of electronic and thermal Energies -763.626389 Eh
Sum of electronic and thermal Enthalpies -763.625445 Eh
Sum of electronic and thermal Free Energies -763.692997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3479 -1.4557 -0.3225 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2778 -117.3922 -105.2975 -19.0480 4.6169 4.3059

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