GENERAL INFO

Title: 000255246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O5
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: -990.556546505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5070 -0.9548 3.4334 3.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4758 -115.1851 -126.3909 1.9182 19.1780 -3.8921

JOB |

Energies

Energy Value Units
SCF Done: -990.556507953 Eh
Zero-point correction 0.298163 Eh
Thermal correction to Energy 0.320262 Eh
Thermal correction to Enthalpy 0.321206 Eh
Thermal correction to Gibbs Free Energy 0.241803 Eh
Sum of electronic and zero-point Energies -990.258345 Eh
Sum of electronic and thermal Energies -990.236246 Eh
Sum of electronic and thermal Enthalpies -990.235302 Eh
Sum of electronic and thermal Free Energies -990.314705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 0.7592 -3.5009 3.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7857 -120.6787 -121.9361 -8.8712 15.8808 6.1977

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