GENERAL INFO

Title: 000214981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3
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: -837.908976960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3948 -1.3076 -0.1862 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6007 -119.0948 -101.1500 7.0297 1.3675 -12.9231

JOB |

Energies

Energy Value Units
SCF Done: -837.908972426 Eh
Zero-point correction 0.250769 Eh
Thermal correction to Energy 0.267278 Eh
Thermal correction to Enthalpy 0.268222 Eh
Thermal correction to Gibbs Free Energy 0.203640 Eh
Sum of electronic and zero-point Energies -837.658203 Eh
Sum of electronic and thermal Energies -837.641695 Eh
Sum of electronic and thermal Enthalpies -837.640751 Eh
Sum of electronic and thermal Free Energies -837.705333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3832 -1.2627 -0.4534 2.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1853 -125.9318 -94.4236 -7.1590 -2.0138 -0.0671

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