GENERAL INFO

Title: 000232376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139223
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: -743.353186689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -1.3744 0.0016 1.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5152 -89.7875 -88.4644 2.4608 2.3522 2.6111

JOB |

Energies

Energy Value Units
SCF Done: -743.353179369 Eh
Zero-point correction 0.206680 Eh
Thermal correction to Energy 0.220413 Eh
Thermal correction to Enthalpy 0.221357 Eh
Thermal correction to Gibbs Free Energy 0.163538 Eh
Sum of electronic and zero-point Energies -743.146500 Eh
Sum of electronic and thermal Energies -743.132766 Eh
Sum of electronic and thermal Enthalpies -743.131822 Eh
Sum of electronic and thermal Free Energies -743.189641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2383 -0.5587 1.2645 1.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7233 -86.5271 -91.5885 3.5612 -0.7150 -1.0108

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