GENERAL INFO

Title: 000072060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 2
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: -686.673491339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1349 4.9366 1.8940 7.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3330 -80.9384 -84.8755 -13.3620 -3.8477 -3.2675

JOB |

Energies

Energy Value Units
SCF Done: -686.673570782 Eh
Zero-point correction 0.234284 Eh
Thermal correction to Energy 0.249405 Eh
Thermal correction to Enthalpy 0.250349 Eh
Thermal correction to Gibbs Free Energy 0.189665 Eh
Sum of electronic and zero-point Energies -686.439287 Eh
Sum of electronic and thermal Energies -686.424166 Eh
Sum of electronic and thermal Enthalpies -686.423222 Eh
Sum of electronic and thermal Free Energies -686.483906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8581 -5.5202 -0.4993 7.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9904 -80.3719 -83.8367 12.8600 -0.5056 -3.1675

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