GENERAL INFO

Title: 000299422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.884745507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 3.4869 0.9533 4.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4741 -98.4049 -98.5299 -1.3615 -1.0924 1.0687

JOB |

Energies

Energy Value Units
SCF Done: -763.884768895 Eh
Zero-point correction 0.268899 Eh
Thermal correction to Energy 0.284615 Eh
Thermal correction to Enthalpy 0.285559 Eh
Thermal correction to Gibbs Free Energy 0.221805 Eh
Sum of electronic and zero-point Energies -763.615870 Eh
Sum of electronic and thermal Energies -763.600154 Eh
Sum of electronic and thermal Enthalpies -763.599210 Eh
Sum of electronic and thermal Free Energies -763.662964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1882 -3.5957 0.3298 4.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5083 -97.9210 -99.2110 0.9300 0.6417 0.7211

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