GENERAL INFO

Title: 000246765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151465
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: -686.649391323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4251 2.2473 1.9227 4.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6036 -117.6800 -83.9539 -4.9720 -2.7910 -3.0247

JOB |

Energies

Energy Value Units
SCF Done: -686.649401388 Eh
Zero-point correction 0.236283 Eh
Thermal correction to Energy 0.249653 Eh
Thermal correction to Enthalpy 0.250597 Eh
Thermal correction to Gibbs Free Energy 0.196625 Eh
Sum of electronic and zero-point Energies -686.413119 Eh
Sum of electronic and thermal Energies -686.399748 Eh
Sum of electronic and thermal Enthalpies -686.398804 Eh
Sum of electronic and thermal Free Energies -686.452777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2407 -2.5266 -1.8958 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5066 -118.6270 -83.8880 3.0546 2.6009 -3.3338

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