GENERAL INFO

Title: 000276034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.620910277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2206 -3.3271 0.0860 3.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9105 -85.7002 -91.8484 -6.1039 0.2083 -0.1537

JOB |

Energies

Energy Value Units
SCF Done: -686.620908368 Eh
Zero-point correction 0.231983 Eh
Thermal correction to Energy 0.247596 Eh
Thermal correction to Enthalpy 0.248540 Eh
Thermal correction to Gibbs Free Energy 0.186766 Eh
Sum of electronic and zero-point Energies -686.388926 Eh
Sum of electronic and thermal Energies -686.373312 Eh
Sum of electronic and thermal Enthalpies -686.372368 Eh
Sum of electronic and thermal Free Energies -686.434142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 -3.3295 0.0107 3.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7639 -85.7645 -91.8521 5.3597 0.0893 -0.0057

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