GENERAL INFO

Title: 000032750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.788388940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0766 -4.7644 0.9562 4.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0414 -85.4854 -99.7500 -5.1568 -2.9196 -2.4929

JOB |

Energies

Energy Value Units
SCF Done: -688.788384679 Eh
Zero-point correction 0.263841 Eh
Thermal correction to Energy 0.279231 Eh
Thermal correction to Enthalpy 0.280175 Eh
Thermal correction to Gibbs Free Energy 0.218255 Eh
Sum of electronic and zero-point Energies -688.524544 Eh
Sum of electronic and thermal Energies -688.509153 Eh
Sum of electronic and thermal Enthalpies -688.508209 Eh
Sum of electronic and thermal Free Energies -688.570130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0374 4.8590 0.2979 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4683 -84.8662 -100.3932 -5.7974 3.1560 0.0424

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