GENERAL INFO

Title: 000285765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.774138463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6934 -2.4953 0.0500 3.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8619 -91.9112 -99.7944 9.5580 0.4459 -0.0388

JOB |

Energies

Energy Value Units
SCF Done: -762.774140020 Eh
Zero-point correction 0.247970 Eh
Thermal correction to Energy 0.262231 Eh
Thermal correction to Enthalpy 0.263175 Eh
Thermal correction to Gibbs Free Energy 0.205177 Eh
Sum of electronic and zero-point Energies -762.526170 Eh
Sum of electronic and thermal Energies -762.511909 Eh
Sum of electronic and thermal Enthalpies -762.510965 Eh
Sum of electronic and thermal Free Energies -762.568963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5869 -2.5646 0.0078 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4421 -93.3332 -99.8098 9.8154 0.0084 -0.0366

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