GENERAL INFO

Title: 000029876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22168
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: -951.342499991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2323 -0.7073 1.3153 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7813 -112.8647 -110.6462 -3.8583 -1.5541 -1.9217

JOB |

Energies

Energy Value Units
SCF Done: -951.342496834 Eh
Zero-point correction 0.274347 Eh
Thermal correction to Energy 0.294331 Eh
Thermal correction to Enthalpy 0.295275 Eh
Thermal correction to Gibbs Free Energy 0.222066 Eh
Sum of electronic and zero-point Energies -951.068150 Eh
Sum of electronic and thermal Energies -951.048166 Eh
Sum of electronic and thermal Enthalpies -951.047222 Eh
Sum of electronic and thermal Free Energies -951.120430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2680 -0.3747 1.3889 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9646 -113.8428 -109.8749 -2.5713 -1.3147 -1.0295

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