GENERAL INFO

Title: 000048446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -763.017338880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6116 -0.0335 0.3296 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4573 -106.6585 -93.8861 -0.1912 -5.3523 0.5205

JOB |

Energies

Energy Value Units
SCF Done: -763.017247077 Eh
Zero-point correction 0.258612 Eh
Thermal correction to Energy 0.275052 Eh
Thermal correction to Enthalpy 0.275996 Eh
Thermal correction to Gibbs Free Energy 0.214001 Eh
Sum of electronic and zero-point Energies -762.758635 Eh
Sum of electronic and thermal Energies -762.742195 Eh
Sum of electronic and thermal Enthalpies -762.741251 Eh
Sum of electronic and thermal Free Energies -762.803246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5945 -0.0096 -0.4043 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3404 -106.6724 -93.3642 0.2090 5.0637 0.1875

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