GENERAL INFO

Title: 000133188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 5
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: -951.355914501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5971 3.5393 2.5596 5.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7435 -114.2115 -113.8322 4.3092 -8.5970 -3.7243

JOB |

Energies

Energy Value Units
SCF Done: -951.355932039 Eh
Zero-point correction 0.278289 Eh
Thermal correction to Energy 0.294639 Eh
Thermal correction to Enthalpy 0.295584 Eh
Thermal correction to Gibbs Free Energy 0.234608 Eh
Sum of electronic and zero-point Energies -951.077643 Eh
Sum of electronic and thermal Energies -951.061293 Eh
Sum of electronic and thermal Enthalpies -951.060348 Eh
Sum of electronic and thermal Free Energies -951.121324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5544 -3.6243 2.4824 5.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1768 -114.4979 -113.5153 4.4461 8.4918 3.6514

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