GENERAL INFO

Title: 000276809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174467
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: -915.438306122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0487 -5.3008 -0.6492 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3405 -96.8067 -103.9086 -14.3492 -5.3195 3.3820

JOB |

Energies

Energy Value Units
SCF Done: -915.438313933 Eh
Zero-point correction 0.296036 Eh
Thermal correction to Energy 0.317081 Eh
Thermal correction to Enthalpy 0.318025 Eh
Thermal correction to Gibbs Free Energy 0.243606 Eh
Sum of electronic and zero-point Energies -915.142278 Eh
Sum of electronic and thermal Energies -915.121233 Eh
Sum of electronic and thermal Enthalpies -915.120289 Eh
Sum of electronic and thermal Free Energies -915.194708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1904 5.1341 1.4577 5.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4839 -99.1567 -102.9938 13.8673 7.9133 3.7582

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