GENERAL INFO

Title: 000225854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O5
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: -950.028608588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 -5.4461 2.4801 6.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8685 -120.8674 -114.9252 -4.7282 7.1386 -3.3760

JOB |

Energies

Energy Value Units
SCF Done: -950.028628078 Eh
Zero-point correction 0.250341 Eh
Thermal correction to Energy 0.269048 Eh
Thermal correction to Enthalpy 0.269993 Eh
Thermal correction to Gibbs Free Energy 0.201717 Eh
Sum of electronic and zero-point Energies -949.778287 Eh
Sum of electronic and thermal Energies -949.759580 Eh
Sum of electronic and thermal Enthalpies -949.758635 Eh
Sum of electronic and thermal Free Energies -949.826911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7139 -5.5668 2.7056 6.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5709 -121.5991 -115.8362 -2.6401 6.2787 -2.2327

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