GENERAL INFO

Title: 000236521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4
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: -915.353368085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4229 1.6798 -2.2552 3.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1866 -103.0208 -117.4117 8.3368 -23.4582 -5.6463

JOB |

Energies

Energy Value Units
SCF Done: -915.353297338 Eh
Zero-point correction 0.293365 Eh
Thermal correction to Energy 0.314743 Eh
Thermal correction to Enthalpy 0.315687 Eh
Thermal correction to Gibbs Free Energy 0.241903 Eh
Sum of electronic and zero-point Energies -915.059932 Eh
Sum of electronic and thermal Energies -915.038554 Eh
Sum of electronic and thermal Enthalpies -915.037610 Eh
Sum of electronic and thermal Free Energies -915.111395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0153 3.0695 0.5458 3.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1124 -106.1185 -115.9050 -17.8160 -13.1766 -6.9861

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