GENERAL INFO

Title: 000048159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30640
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: -763.016592468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 -0.0708 0.2200 1.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8404 -106.3487 -94.6202 -0.6657 4.8567 -0.7943

JOB |

Energies

Energy Value Units
SCF Done: -763.016502172 Eh
Zero-point correction 0.259245 Eh
Thermal correction to Energy 0.275572 Eh
Thermal correction to Enthalpy 0.276517 Eh
Thermal correction to Gibbs Free Energy 0.214477 Eh
Sum of electronic and zero-point Energies -762.757257 Eh
Sum of electronic and thermal Energies -762.740930 Eh
Sum of electronic and thermal Enthalpies -762.739986 Eh
Sum of electronic and thermal Free Energies -762.802025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6963 0.0548 -0.2907 1.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5625 -106.1717 -94.4652 -0.1695 -4.7658 1.5903

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