GENERAL INFO

Title: 000280996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O5
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: -989.204576319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6644 -0.4947 -2.7133 3.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9595 -121.8391 -121.8273 17.1292 -10.7039 -2.4036

JOB |

Energies

Energy Value Units
SCF Done: -989.204581204 Eh
Zero-point correction 0.274040 Eh
Thermal correction to Energy 0.295081 Eh
Thermal correction to Enthalpy 0.296025 Eh
Thermal correction to Gibbs Free Energy 0.224389 Eh
Sum of electronic and zero-point Energies -988.930542 Eh
Sum of electronic and thermal Energies -988.909500 Eh
Sum of electronic and thermal Enthalpies -988.908556 Eh
Sum of electronic and thermal Free Energies -988.980192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7852 0.0168 -2.6364 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6221 -124.7357 -121.5639 18.5718 9.2585 2.1846

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