GENERAL INFO

Title: 000279777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O3
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: -840.266156735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4725 0.9762 -0.8363 1.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2705 -95.5816 -111.6662 2.2046 -7.4010 -3.3544

JOB |

Energies

Energy Value Units
SCF Done: -840.266129008 Eh
Zero-point correction 0.295713 Eh
Thermal correction to Energy 0.313182 Eh
Thermal correction to Enthalpy 0.314126 Eh
Thermal correction to Gibbs Free Energy 0.249570 Eh
Sum of electronic and zero-point Energies -839.970416 Eh
Sum of electronic and thermal Energies -839.952947 Eh
Sum of electronic and thermal Enthalpies -839.952003 Eh
Sum of electronic and thermal Free Energies -840.016559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4213 -1.1614 0.5903 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8298 -94.5353 -111.9302 -3.4849 6.7592 0.3555

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