GENERAL INFO

Title: 000233506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3
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: -781.368261611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3574 -5.9155 -2.2628 7.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2038 -116.1131 -98.7911 -3.1353 1.5676 -5.3764

JOB |

Energies

Energy Value Units
SCF Done: -781.368316130 Eh
Zero-point correction 0.210297 Eh
Thermal correction to Energy 0.224172 Eh
Thermal correction to Enthalpy 0.225116 Eh
Thermal correction to Gibbs Free Energy 0.169066 Eh
Sum of electronic and zero-point Energies -781.158019 Eh
Sum of electronic and thermal Energies -781.144144 Eh
Sum of electronic and thermal Enthalpies -781.143200 Eh
Sum of electronic and thermal Free Energies -781.199250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0464 -5.8886 0.5769 7.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1985 -117.4147 -97.3223 -4.7086 -1.1014 -1.8212

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