GENERAL INFO

Title: 000206380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124062
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: -686.651592806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5764 -2.5423 1.0489 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8378 -96.1328 -86.5583 5.1109 0.3900 0.3590

JOB |

Energies

Energy Value Units
SCF Done: -686.651602282 Eh
Zero-point correction 0.234729 Eh
Thermal correction to Energy 0.248457 Eh
Thermal correction to Enthalpy 0.249402 Eh
Thermal correction to Gibbs Free Energy 0.193591 Eh
Sum of electronic and zero-point Energies -686.416873 Eh
Sum of electronic and thermal Energies -686.403145 Eh
Sum of electronic and thermal Enthalpies -686.402201 Eh
Sum of electronic and thermal Free Energies -686.458011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6231 2.4575 1.0457 5.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8293 -96.3807 -86.6004 4.7315 -0.4390 -0.7859

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