GENERAL INFO

Title: 000125992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65693
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: -839.040050565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0306 -0.2588 0.1809 4.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0387 -100.7964 -104.7942 3.1061 -0.3654 -2.8634

JOB |

Energies

Energy Value Units
SCF Done: -839.040040992 Eh
Zero-point correction 0.272614 Eh
Thermal correction to Energy 0.289310 Eh
Thermal correction to Enthalpy 0.290254 Eh
Thermal correction to Gibbs Free Energy 0.227445 Eh
Sum of electronic and zero-point Energies -838.767427 Eh
Sum of electronic and thermal Energies -838.750731 Eh
Sum of electronic and thermal Enthalpies -838.749787 Eh
Sum of electronic and thermal Free Energies -838.812596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0325 0.2676 0.1098 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1558 -100.7824 -104.8094 3.0818 0.0769 2.8024

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