GENERAL INFO

Title: 000229508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141536
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: -611.478097754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6406 2.9065 1.2123 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0228 -89.8498 -83.5526 1.9493 2.4652 0.8320

JOB |

Energies

Energy Value Units
SCF Done: -611.478086856 Eh
Zero-point correction 0.230284 Eh
Thermal correction to Energy 0.243056 Eh
Thermal correction to Enthalpy 0.244000 Eh
Thermal correction to Gibbs Free Energy 0.191324 Eh
Sum of electronic and zero-point Energies -611.247803 Eh
Sum of electronic and thermal Energies -611.235031 Eh
Sum of electronic and thermal Enthalpies -611.234086 Eh
Sum of electronic and thermal Free Energies -611.286763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7361 -2.8345 -1.1705 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6739 -89.9891 -83.6625 -0.9635 -1.9572 0.6714

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