GENERAL INFO

Title: 000050475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32844
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: -762.937120955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0950 0.7057 3.5833 3.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7151 -98.5114 -88.4278 1.5669 6.6033 -4.8027

JOB |

Energies

Energy Value Units
SCF Done: -762.937117932 Eh
Zero-point correction 0.260258 Eh
Thermal correction to Energy 0.277322 Eh
Thermal correction to Enthalpy 0.278267 Eh
Thermal correction to Gibbs Free Energy 0.209944 Eh
Sum of electronic and zero-point Energies -762.676860 Eh
Sum of electronic and thermal Energies -762.659796 Eh
Sum of electronic and thermal Enthalpies -762.658851 Eh
Sum of electronic and thermal Free Energies -762.727174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1000 -0.3228 -3.6363 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2397 -95.2107 -91.9555 0.9190 5.6092 6.9096

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