GENERAL INFO

Title: 000208820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -688.772880313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8639 -0.2208 -3.3646 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3280 -93.0479 -91.8864 1.0098 4.3994 0.1575

JOB |

Energies

Energy Value Units
SCF Done: -688.772836414 Eh
Zero-point correction 0.264584 Eh
Thermal correction to Energy 0.279172 Eh
Thermal correction to Enthalpy 0.280116 Eh
Thermal correction to Gibbs Free Energy 0.222245 Eh
Sum of electronic and zero-point Energies -688.508252 Eh
Sum of electronic and thermal Energies -688.493665 Eh
Sum of electronic and thermal Enthalpies -688.492721 Eh
Sum of electronic and thermal Free Energies -688.550592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0388 0.6334 3.1505 4.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4699 -93.2243 -92.3470 -0.5488 -3.3395 -0.1575

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