GENERAL INFO

Title: 000210588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O4
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: -916.686413177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6570 0.6742 -1.1176 1.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1204 -123.8758 -113.7977 -13.7736 -0.6376 5.5097

JOB |

Energies

Energy Value Units
SCF Done: -916.686395291 Eh
Zero-point correction 0.324132 Eh
Thermal correction to Energy 0.342902 Eh
Thermal correction to Enthalpy 0.343846 Eh
Thermal correction to Gibbs Free Energy 0.275702 Eh
Sum of electronic and zero-point Energies -916.362263 Eh
Sum of electronic and thermal Energies -916.343493 Eh
Sum of electronic and thermal Enthalpies -916.342549 Eh
Sum of electronic and thermal Free Energies -916.410693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6412 -0.4467 1.2342 1.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3621 -120.3296 -115.7040 13.1009 -2.2580 7.0380

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