GENERAL INFO

Title: 000115512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93815
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: -723.793863222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5459 0.1736 0.1553 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7606 -93.7636 -89.8977 -1.2005 -1.7711 6.4137

JOB |

Energies

Energy Value Units
SCF Done: -723.793892506 Eh
Zero-point correction 0.234928 Eh
Thermal correction to Energy 0.249028 Eh
Thermal correction to Enthalpy 0.249972 Eh
Thermal correction to Gibbs Free Energy 0.193776 Eh
Sum of electronic and zero-point Energies -723.558965 Eh
Sum of electronic and thermal Energies -723.544865 Eh
Sum of electronic and thermal Enthalpies -723.543921 Eh
Sum of electronic and thermal Free Energies -723.600116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5618 -0.0518 0.0442 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3265 -91.8300 -91.4201 0.0248 -0.0049 -6.9042

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