GENERAL INFO

Title: 000254474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O5
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: -1103.60649759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9935 3.5522 1.2522 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0690 -132.8031 -137.9883 -20.6098 6.7838 -1.3033

JOB |

Energies

Energy Value Units
SCF Done: -1103.60641802 Eh
Zero-point correction 0.299451 Eh
Thermal correction to Energy 0.320121 Eh
Thermal correction to Enthalpy 0.321066 Eh
Thermal correction to Gibbs Free Energy 0.247124 Eh
Sum of electronic and zero-point Energies -1103.306967 Eh
Sum of electronic and thermal Energies -1103.286297 Eh
Sum of electronic and thermal Enthalpies -1103.285352 Eh
Sum of electronic and thermal Free Energies -1103.359294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4975 0.9603 3.7421 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7238 -135.4532 -139.3209 -17.1170 -8.6591 0.2509

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