GENERAL INFO

Title: 000141807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73088
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: -765.096835605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9994 -0.9191 -0.9290 2.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3145 -96.6446 -102.4465 -7.6066 -0.1006 -0.3259

JOB |

Energies

Energy Value Units
SCF Done: -765.096846065 Eh
Zero-point correction 0.286833 Eh
Thermal correction to Energy 0.305114 Eh
Thermal correction to Enthalpy 0.306058 Eh
Thermal correction to Gibbs Free Energy 0.238239 Eh
Sum of electronic and zero-point Energies -764.810013 Eh
Sum of electronic and thermal Energies -764.791732 Eh
Sum of electronic and thermal Enthalpies -764.790788 Eh
Sum of electronic and thermal Free Energies -764.858607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9540 0.8668 1.0648 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3450 -97.2704 -102.5879 7.2512 0.9748 0.1235

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