GENERAL INFO

Title: 000049304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29833
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: -763.011100453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6492 0.7622 0.1818 1.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4878 -98.8369 -103.7887 -7.1379 -0.4603 -0.1380

JOB |

Energies

Energy Value Units
SCF Done: -763.011049820 Eh
Zero-point correction 0.259383 Eh
Thermal correction to Energy 0.276276 Eh
Thermal correction to Enthalpy 0.277220 Eh
Thermal correction to Gibbs Free Energy 0.213564 Eh
Sum of electronic and zero-point Energies -762.751667 Eh
Sum of electronic and thermal Energies -762.734774 Eh
Sum of electronic and thermal Enthalpies -762.733830 Eh
Sum of electronic and thermal Free Energies -762.797486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7172 0.7221 -0.0418 1.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8845 -97.6474 -103.5351 7.1760 0.8972 1.1878

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