GENERAL INFO

Title: 000034851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -760.565662773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4708 1.6673 -0.6755 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8087 -92.9078 -91.0011 6.8296 1.5251 -3.1062

JOB |

Energies

Energy Value Units
SCF Done: -760.565680806 Eh
Zero-point correction 0.215927 Eh
Thermal correction to Energy 0.230730 Eh
Thermal correction to Enthalpy 0.231674 Eh
Thermal correction to Gibbs Free Energy 0.171128 Eh
Sum of electronic and zero-point Energies -760.349753 Eh
Sum of electronic and thermal Energies -760.334951 Eh
Sum of electronic and thermal Enthalpies -760.334007 Eh
Sum of electronic and thermal Free Energies -760.394553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4781 -1.6022 -0.7955 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3094 -93.5858 -90.5593 6.9993 -0.9401 2.7302

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