GENERAL INFO

Title: 000000144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5275
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: -760.604086967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2927 2.2499 -1.4723 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4936 -81.7379 -92.9254 10.6657 -1.5808 -2.8027

JOB |

Energies

Energy Value Units
SCF Done: -760.604112511 Eh
Zero-point correction 0.217108 Eh
Thermal correction to Energy 0.231914 Eh
Thermal correction to Enthalpy 0.232858 Eh
Thermal correction to Gibbs Free Energy 0.174514 Eh
Sum of electronic and zero-point Energies -760.387005 Eh
Sum of electronic and thermal Energies -760.372198 Eh
Sum of electronic and thermal Enthalpies -760.371254 Eh
Sum of electronic and thermal Free Energies -760.429598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3678 2.2303 1.4336 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4225 -80.9824 -93.0077 -10.6061 -1.5333 2.7554

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