GENERAL INFO

Title: 000078144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -687.639906128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0788 1.5681 -0.1197 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9744 -102.2393 -94.9836 -0.9462 2.3989 0.0835

JOB |

Energies

Energy Value Units
SCF Done: -687.639905740 Eh
Zero-point correction 0.246015 Eh
Thermal correction to Energy 0.258490 Eh
Thermal correction to Enthalpy 0.259434 Eh
Thermal correction to Gibbs Free Energy 0.207463 Eh
Sum of electronic and zero-point Energies -687.393891 Eh
Sum of electronic and thermal Energies -687.381416 Eh
Sum of electronic and thermal Enthalpies -687.380472 Eh
Sum of electronic and thermal Free Energies -687.432442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -1.5602 0.0827 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6099 -102.1862 -94.9485 1.3028 -2.5667 -0.0288

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