GENERAL INFO

Title: 000205565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124672
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: -840.248075116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7539 1.1585 -5.1855 11.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6661 -105.7068 -106.6035 -0.6983 8.2931 -1.3994

JOB |

Energies

Energy Value Units
SCF Done: -840.248042453 Eh
Zero-point correction 0.292604 Eh
Thermal correction to Energy 0.311416 Eh
Thermal correction to Enthalpy 0.312360 Eh
Thermal correction to Gibbs Free Energy 0.243640 Eh
Sum of electronic and zero-point Energies -839.955438 Eh
Sum of electronic and thermal Energies -839.936627 Eh
Sum of electronic and thermal Enthalpies -839.935683 Eh
Sum of electronic and thermal Free Energies -840.004403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1576 -6.2515 0.6564 11.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3824 -104.5990 -106.3817 -9.4874 1.9327 -0.2970

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