GENERAL INFO

Title: 000030691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -761.723565130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 2.6467 1.1672 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9992 -87.4392 -95.5845 -6.0907 1.3206 -5.3615

JOB |

Energies

Energy Value Units
SCF Done: -761.723553776 Eh
Zero-point correction 0.238006 Eh
Thermal correction to Energy 0.253786 Eh
Thermal correction to Enthalpy 0.254730 Eh
Thermal correction to Gibbs Free Energy 0.193913 Eh
Sum of electronic and zero-point Energies -761.485547 Eh
Sum of electronic and thermal Energies -761.469768 Eh
Sum of electronic and thermal Enthalpies -761.468824 Eh
Sum of electronic and thermal Free Energies -761.529641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3359 -2.6461 1.1486 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1993 -87.8501 -95.5074 -5.8857 -0.2091 4.9897

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