GENERAL INFO

Title: 000281126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176085
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: -989.311947477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6071 -2.6361 -1.0647 3.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2357 -117.9435 -112.1140 -13.6948 -0.3731 4.2527

JOB |

Energies

Energy Value Units
SCF Done: -989.311942373 Eh
Zero-point correction 0.278755 Eh
Thermal correction to Energy 0.298410 Eh
Thermal correction to Enthalpy 0.299355 Eh
Thermal correction to Gibbs Free Energy 0.229423 Eh
Sum of electronic and zero-point Energies -989.033188 Eh
Sum of electronic and thermal Energies -989.013532 Eh
Sum of electronic and thermal Enthalpies -989.012588 Eh
Sum of electronic and thermal Free Energies -989.082519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7381 2.5364 0.9753 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3867 -118.3609 -112.1502 13.5497 0.1215 3.7134

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