GENERAL INFO

Title: 000236797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.347632897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8319 3.3115 3.0864 4.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6441 -91.7028 -98.6812 -7.7210 -4.8752 -0.2700

JOB |

Energies

Energy Value Units
SCF Done: -743.347629234 Eh
Zero-point correction 0.203755 Eh
Thermal correction to Energy 0.218724 Eh
Thermal correction to Enthalpy 0.219669 Eh
Thermal correction to Gibbs Free Energy 0.159886 Eh
Sum of electronic and zero-point Energies -743.143874 Eh
Sum of electronic and thermal Energies -743.128905 Eh
Sum of electronic and thermal Enthalpies -743.127961 Eh
Sum of electronic and thermal Free Energies -743.187743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4659 4.5287 -1.0903 4.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8454 -94.5901 -96.5252 7.9676 -1.3906 1.6906

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