GENERAL INFO

Title: 000241201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147102
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: -686.632222244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 -5.7250 1.5764 6.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6793 -83.4596 -92.2275 9.5320 2.6749 0.1960

JOB |

Energies

Energy Value Units
SCF Done: -686.632227497 Eh
Zero-point correction 0.234285 Eh
Thermal correction to Energy 0.247842 Eh
Thermal correction to Enthalpy 0.248787 Eh
Thermal correction to Gibbs Free Energy 0.193689 Eh
Sum of electronic and zero-point Energies -686.397943 Eh
Sum of electronic and thermal Energies -686.384385 Eh
Sum of electronic and thermal Enthalpies -686.383441 Eh
Sum of electronic and thermal Free Energies -686.438539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 -5.7833 1.3788 6.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7117 -84.1137 -92.3055 9.7643 2.7463 0.5147

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