GENERAL INFO

Title: 000292144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4
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: -914.144532742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4104 -0.6508 -1.7203 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4739 -117.4610 -126.5937 19.1010 0.4024 -7.8258

JOB |

Energies

Energy Value Units
SCF Done: -914.144491263 Eh
Zero-point correction 0.274034 Eh
Thermal correction to Energy 0.293486 Eh
Thermal correction to Enthalpy 0.294431 Eh
Thermal correction to Gibbs Free Energy 0.222977 Eh
Sum of electronic and zero-point Energies -913.870457 Eh
Sum of electronic and thermal Energies -913.851005 Eh
Sum of electronic and thermal Enthalpies -913.850061 Eh
Sum of electronic and thermal Free Energies -913.921515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2735 -1.7199 -1.2687 4.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4979 -125.5997 -116.3846 18.6673 -7.2467 -5.9139

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