GENERAL INFO

Title: 000149910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 3
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: -648.751128092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2825 2.2809 -1.2088 2.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9208 -90.0714 -76.4933 -10.1463 1.4626 8.5125

JOB |

Energies

Energy Value Units
SCF Done: -648.751178843 Eh
Zero-point correction 0.237733 Eh
Thermal correction to Energy 0.253844 Eh
Thermal correction to Enthalpy 0.254788 Eh
Thermal correction to Gibbs Free Energy 0.193395 Eh
Sum of electronic and zero-point Energies -648.513446 Eh
Sum of electronic and thermal Energies -648.497335 Eh
Sum of electronic and thermal Enthalpies -648.496390 Eh
Sum of electronic and thermal Free Energies -648.557784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2147 -2.4057 0.9536 2.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5863 -89.4369 -77.7618 -7.8080 6.8195 8.7592

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