GENERAL INFO

Title: 000156706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -819.956026519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9904 0.0975 3.1446 3.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9142 -77.8008 -109.4799 7.6237 -3.1848 -7.1325

JOB |

Energies

Energy Value Units
SCF Done: -819.956019817 Eh
Zero-point correction 0.245715 Eh
Thermal correction to Energy 0.263342 Eh
Thermal correction to Enthalpy 0.264286 Eh
Thermal correction to Gibbs Free Energy 0.197452 Eh
Sum of electronic and zero-point Energies -819.710305 Eh
Sum of electronic and thermal Energies -819.692678 Eh
Sum of electronic and thermal Enthalpies -819.691734 Eh
Sum of electronic and thermal Free Energies -819.758568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7090 -0.1812 -3.2157 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5510 -85.5447 -109.3742 -2.2155 -4.8459 6.1818

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