GENERAL INFO

Title: 000065786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -839.134780788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0319 1.1243 0.7524 2.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1696 -119.1092 -104.1108 -7.0483 -1.6621 -12.1444

JOB |

Energies

Energy Value Units
SCF Done: -839.134808243 Eh
Zero-point correction 0.274170 Eh
Thermal correction to Energy 0.291186 Eh
Thermal correction to Enthalpy 0.292131 Eh
Thermal correction to Gibbs Free Energy 0.226373 Eh
Sum of electronic and zero-point Energies -838.860638 Eh
Sum of electronic and thermal Energies -838.843622 Eh
Sum of electronic and thermal Enthalpies -838.842678 Eh
Sum of electronic and thermal Free Energies -838.908435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0388 -0.6424 -1.1793 2.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1933 -107.6637 -115.8843 5.1994 4.5816 -13.7139

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