GENERAL INFO

Title: 000005838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 3
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: -801.078889582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 0.1712 0.0028 1.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4498 -100.6582 -110.9697 6.3966 0.5455 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -801.078864237 Eh
Zero-point correction 0.268469 Eh
Thermal correction to Energy 0.284651 Eh
Thermal correction to Enthalpy 0.285596 Eh
Thermal correction to Gibbs Free Energy 0.224278 Eh
Sum of electronic and zero-point Energies -800.810395 Eh
Sum of electronic and thermal Energies -800.794213 Eh
Sum of electronic and thermal Enthalpies -800.793269 Eh
Sum of electronic and thermal Free Energies -800.854586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7056 0.2426 -0.0063 1.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9769 -101.2014 -110.9638 6.3561 0.5277 -0.0860

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