GENERAL INFO

Title: 000274979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169578
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: -743.357185922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0609 -2.0411 -0.5555 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4734 -84.1672 -97.7620 7.4861 1.5031 -3.7154

JOB |

Energies

Energy Value Units
SCF Done: -743.357188827 Eh
Zero-point correction 0.204549 Eh
Thermal correction to Energy 0.218789 Eh
Thermal correction to Enthalpy 0.219733 Eh
Thermal correction to Gibbs Free Energy 0.161386 Eh
Sum of electronic and zero-point Energies -743.152640 Eh
Sum of electronic and thermal Energies -743.138400 Eh
Sum of electronic and thermal Enthalpies -743.137455 Eh
Sum of electronic and thermal Free Energies -743.195802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5609 1.7645 -1.0251 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1415 -85.7490 -98.3250 -0.1530 -3.0535 0.9324

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