GENERAL INFO

Title: 000103331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 2
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: -610.575336342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0339 1.2807 1.6169 4.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6766 -92.3097 -78.8480 2.8615 3.6350 0.0724

JOB |

Energies

Energy Value Units
SCF Done: -610.575316993 Eh
Zero-point correction 0.222926 Eh
Thermal correction to Energy 0.236413 Eh
Thermal correction to Enthalpy 0.237357 Eh
Thermal correction to Gibbs Free Energy 0.183036 Eh
Sum of electronic and zero-point Energies -610.352391 Eh
Sum of electronic and thermal Energies -610.338904 Eh
Sum of electronic and thermal Enthalpies -610.337960 Eh
Sum of electronic and thermal Free Energies -610.392281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0111 -1.2791 1.6739 4.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5308 -92.3814 -78.8251 2.6811 -3.8873 -0.2164

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