GENERAL INFO

Title: 000098159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62101
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: -687.630422172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2873 -3.1356 1.1030 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9955 -85.5207 -102.9138 9.5400 -5.8665 1.7362

JOB |

Energies

Energy Value Units
SCF Done: -687.630414173 Eh
Zero-point correction 0.243118 Eh
Thermal correction to Energy 0.257514 Eh
Thermal correction to Enthalpy 0.258459 Eh
Thermal correction to Gibbs Free Energy 0.201022 Eh
Sum of electronic and zero-point Energies -687.387297 Eh
Sum of electronic and thermal Energies -687.372900 Eh
Sum of electronic and thermal Enthalpies -687.371956 Eh
Sum of electronic and thermal Free Energies -687.429392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2467 -3.1608 1.0389 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6369 -85.9816 -102.8378 8.8416 -5.4301 2.1980

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