GENERAL INFO

Title: 000200036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -573.434506623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 -3.2656 -2.1274 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8858 -86.0107 -71.8791 6.0100 5.6446 -6.7987

JOB |

Energies

Energy Value Units
SCF Done: -573.434496065 Eh
Zero-point correction 0.224636 Eh
Thermal correction to Energy 0.237485 Eh
Thermal correction to Enthalpy 0.238429 Eh
Thermal correction to Gibbs Free Energy 0.185190 Eh
Sum of electronic and zero-point Energies -573.209860 Eh
Sum of electronic and thermal Energies -573.197011 Eh
Sum of electronic and thermal Enthalpies -573.196067 Eh
Sum of electronic and thermal Free Energies -573.249306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5913 -3.3581 1.8886 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1216 -87.3131 -70.8551 -3.3935 4.2441 5.7231

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