GENERAL INFO

Title: 000048403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -840.336389051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7123 0.2806 0.1677 1.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5972 -112.3832 -115.3806 -4.7851 -1.8431 0.9885

JOB |

Energies

Energy Value Units
SCF Done: -840.336350406 Eh
Zero-point correction 0.296836 Eh
Thermal correction to Energy 0.314082 Eh
Thermal correction to Enthalpy 0.315026 Eh
Thermal correction to Gibbs Free Energy 0.250223 Eh
Sum of electronic and zero-point Energies -840.039514 Eh
Sum of electronic and thermal Energies -840.022268 Eh
Sum of electronic and thermal Enthalpies -840.021324 Eh
Sum of electronic and thermal Free Energies -840.086127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6732 -0.4880 0.0406 1.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3007 -113.6830 -114.9319 4.0137 -2.2878 -1.2454

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