GENERAL INFO

Title: 000193505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -668.439879538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9893 -0.5797 0.0669 1.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1955 -72.1819 -83.6046 -10.9248 -5.4610 1.2324

JOB |

Energies

Energy Value Units
SCF Done: -668.439881380 Eh
Zero-point correction 0.215687 Eh
Thermal correction to Energy 0.230240 Eh
Thermal correction to Enthalpy 0.231184 Eh
Thermal correction to Gibbs Free Energy 0.171201 Eh
Sum of electronic and zero-point Energies -668.224195 Eh
Sum of electronic and thermal Energies -668.209641 Eh
Sum of electronic and thermal Enthalpies -668.208697 Eh
Sum of electronic and thermal Free Energies -668.268680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 -0.5539 0.1783 1.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8938 -72.2527 -83.7552 -11.8420 -3.6044 -0.9759

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