GENERAL INFO

Title: 000088255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 1
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: -536.575705041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2898 -3.0220 -0.0218 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1892 -63.0497 -76.5795 -7.8515 5.3001 -2.8200

JOB |

Energies

Energy Value Units
SCF Done: -536.575722843 Eh
Zero-point correction 0.238183 Eh
Thermal correction to Energy 0.251958 Eh
Thermal correction to Enthalpy 0.252902 Eh
Thermal correction to Gibbs Free Energy 0.199079 Eh
Sum of electronic and zero-point Energies -536.337540 Eh
Sum of electronic and thermal Energies -536.323765 Eh
Sum of electronic and thermal Enthalpies -536.322821 Eh
Sum of electronic and thermal Free Energies -536.376643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4147 -2.9234 -0.0241 3.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5674 -62.1849 -77.1513 -7.5338 5.0921 -2.1627

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