GENERAL INFO

Title: 000116925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -723.700982610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 5.6920 -1.6401 5.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7152 -88.9515 -86.0976 14.8845 -0.9532 -12.3143

JOB |

Energies

Energy Value Units
SCF Done: -723.700960224 Eh
Zero-point correction 0.233150 Eh
Thermal correction to Energy 0.248101 Eh
Thermal correction to Enthalpy 0.249045 Eh
Thermal correction to Gibbs Free Energy 0.189246 Eh
Sum of electronic and zero-point Energies -723.467810 Eh
Sum of electronic and thermal Energies -723.452860 Eh
Sum of electronic and thermal Enthalpies -723.451915 Eh
Sum of electronic and thermal Free Energies -723.511714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 5.8111 -0.8850 5.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3634 -88.6210 -89.1500 15.8165 -0.5502 -11.9756

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