GENERAL INFO

Title: 000001832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 1
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: -689.962493494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9543 -0.8123 -0.2623 1.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7573 -75.1346 -100.0998 -9.7037 0.8881 3.3043

JOB |

Energies

Energy Value Units
SCF Done: -689.962490095 Eh
Zero-point correction 0.285867 Eh
Thermal correction to Energy 0.302035 Eh
Thermal correction to Enthalpy 0.302980 Eh
Thermal correction to Gibbs Free Energy 0.241210 Eh
Sum of electronic and zero-point Energies -689.676623 Eh
Sum of electronic and thermal Energies -689.660455 Eh
Sum of electronic and thermal Enthalpies -689.659510 Eh
Sum of electronic and thermal Free Energies -689.721280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 -0.8398 0.2784 1.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3848 -75.7559 -99.9988 10.5768 0.5764 -3.6544

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