GENERAL INFO

Title: 000058242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35486
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: -840.296826927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6874 -1.2142 3.6336 6.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7572 -104.5154 -109.7663 0.6148 1.1471 -0.3833

JOB |

Energies

Energy Value Units
SCF Done: -840.296833707 Eh
Zero-point correction 0.293584 Eh
Thermal correction to Energy 0.312676 Eh
Thermal correction to Enthalpy 0.313620 Eh
Thermal correction to Gibbs Free Energy 0.243940 Eh
Sum of electronic and zero-point Energies -840.003250 Eh
Sum of electronic and thermal Energies -839.984158 Eh
Sum of electronic and thermal Enthalpies -839.983214 Eh
Sum of electronic and thermal Free Energies -840.052894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8480 -0.6118 3.5737 6.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9634 -104.6498 -109.8792 2.0427 -0.3685 -0.6576

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