GENERAL INFO

Title: 000259459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160211
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: -611.479906119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1454 -1.9505 1.3338 3.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3007 -74.2085 -85.7635 9.6915 -6.4747 1.3453

JOB |

Energies

Energy Value Units
SCF Done: -611.479907471 Eh
Zero-point correction 0.232568 Eh
Thermal correction to Energy 0.244997 Eh
Thermal correction to Enthalpy 0.245942 Eh
Thermal correction to Gibbs Free Energy 0.192328 Eh
Sum of electronic and zero-point Energies -611.247340 Eh
Sum of electronic and thermal Energies -611.234910 Eh
Sum of electronic and thermal Enthalpies -611.233966 Eh
Sum of electronic and thermal Free Energies -611.287579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1439 1.9548 1.3298 3.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8191 -74.1777 -85.8232 9.4143 6.4013 -1.4859

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