GENERAL INFO

Title: 000249324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.518665556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4500 -0.5827 3.8516 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9824 -80.5056 -89.5726 -2.7720 7.5143 6.7917

JOB |

Energies

Energy Value Units
SCF Done: -611.518720047 Eh
Zero-point correction 0.231458 Eh
Thermal correction to Energy 0.244684 Eh
Thermal correction to Enthalpy 0.245629 Eh
Thermal correction to Gibbs Free Energy 0.192169 Eh
Sum of electronic and zero-point Energies -611.287262 Eh
Sum of electronic and thermal Energies -611.274036 Eh
Sum of electronic and thermal Enthalpies -611.273091 Eh
Sum of electronic and thermal Free Energies -611.326551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5396 -3.0002 -2.4300 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1384 -79.8578 -89.6028 -6.0192 -5.4414 -7.3664

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