GENERAL INFO

Title: 000036641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -687.779845112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0742 -0.0648 1.0093 1.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0380 -84.7561 -86.5876 0.4644 0.9837 2.6889

JOB |

Energies

Energy Value Units
SCF Done: -687.779840002 Eh
Zero-point correction 0.255476 Eh
Thermal correction to Energy 0.271455 Eh
Thermal correction to Enthalpy 0.272399 Eh
Thermal correction to Gibbs Free Energy 0.210474 Eh
Sum of electronic and zero-point Energies -687.524364 Eh
Sum of electronic and thermal Energies -687.508385 Eh
Sum of electronic and thermal Enthalpies -687.507441 Eh
Sum of electronic and thermal Free Energies -687.569366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 -0.0598 0.8465 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1611 -83.6484 -87.6526 0.7758 -0.2479 -1.8397

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