GENERAL INFO

Title: 000057833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -897.211792280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9824 -2.5204 0.8024 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4656 -106.8569 -110.1916 10.6399 -8.2468 -2.5431

JOB |

Energies

Energy Value Units
SCF Done: -897.211741927 Eh
Zero-point correction 0.279494 Eh
Thermal correction to Energy 0.298915 Eh
Thermal correction to Enthalpy 0.299859 Eh
Thermal correction to Gibbs Free Energy 0.227227 Eh
Sum of electronic and zero-point Energies -896.932248 Eh
Sum of electronic and thermal Energies -896.912827 Eh
Sum of electronic and thermal Enthalpies -896.911883 Eh
Sum of electronic and thermal Free Energies -896.984515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1844 -2.0978 -1.4685 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6356 -109.2858 -109.4955 -6.2097 -9.8895 2.0972

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