GENERAL INFO

Title: 000274661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O3
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: -764.234602034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6111 -0.3795 0.4767 1.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9560 -105.2530 -101.3352 2.1069 -3.5989 -2.5171

JOB |

Energies

Energy Value Units
SCF Done: -764.234519845 Eh
Zero-point correction 0.283838 Eh
Thermal correction to Energy 0.301005 Eh
Thermal correction to Enthalpy 0.301949 Eh
Thermal correction to Gibbs Free Energy 0.236688 Eh
Sum of electronic and zero-point Energies -763.950682 Eh
Sum of electronic and thermal Energies -763.933515 Eh
Sum of electronic and thermal Enthalpies -763.932570 Eh
Sum of electronic and thermal Free Energies -763.997832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6162 -0.4221 -0.4220 1.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3585 -104.7103 -101.9514 -2.4243 -3.2981 2.8310

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