GENERAL INFO

Title: 000279614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2
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: -687.743149624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4462 -2.3906 -0.4360 6.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6129 -87.7318 -88.9934 -3.9090 -3.3537 0.7985

JOB |

Energies

Energy Value Units
SCF Done: -687.743136015 Eh
Zero-point correction 0.254983 Eh
Thermal correction to Energy 0.270493 Eh
Thermal correction to Enthalpy 0.271437 Eh
Thermal correction to Gibbs Free Energy 0.210225 Eh
Sum of electronic and zero-point Energies -687.488153 Eh
Sum of electronic and thermal Energies -687.472643 Eh
Sum of electronic and thermal Enthalpies -687.471699 Eh
Sum of electronic and thermal Free Energies -687.532911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4060 -2.5281 -0.1823 6.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9023 -87.4731 -89.3347 5.5035 -2.3150 -0.2925

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