GENERAL INFO

Title: 000225457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134606
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: -686.546457572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7037 5.5048 0.3766 5.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2379 -96.1754 -88.7777 3.7343 2.7351 0.9182

JOB |

Energies

Energy Value Units
SCF Done: -686.546454304 Eh
Zero-point correction 0.236530 Eh
Thermal correction to Energy 0.249421 Eh
Thermal correction to Enthalpy 0.250365 Eh
Thermal correction to Gibbs Free Energy 0.196818 Eh
Sum of electronic and zero-point Energies -686.309924 Eh
Sum of electronic and thermal Energies -686.297033 Eh
Sum of electronic and thermal Enthalpies -686.296089 Eh
Sum of electronic and thermal Free Energies -686.349636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9812 -5.2954 1.1752 5.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9561 -94.1777 -90.0979 -5.6152 -0.8234 2.8939

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