GENERAL INFO

Title: 000030463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20816
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: -765.136144489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 -0.9445 -1.6097 2.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7320 -104.6881 -104.7533 7.5239 1.6628 -0.4737

JOB |

Energies

Energy Value Units
SCF Done: -765.136128981 Eh
Zero-point correction 0.290766 Eh
Thermal correction to Energy 0.308080 Eh
Thermal correction to Enthalpy 0.309025 Eh
Thermal correction to Gibbs Free Energy 0.244866 Eh
Sum of electronic and zero-point Energies -764.845363 Eh
Sum of electronic and thermal Energies -764.828049 Eh
Sum of electronic and thermal Enthalpies -764.827104 Eh
Sum of electronic and thermal Free Energies -764.891263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4527 0.8962 1.6595 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5445 -104.5052 -104.9743 -7.3836 -1.2680 -0.5120

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