GENERAL INFO

Title: 000287724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184645
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: -743.320204923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2449 0.9635 -0.3319 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9587 -88.6557 -94.8519 12.3412 -0.4209 0.3609

JOB |

Energies

Energy Value Units
SCF Done: -743.320211946 Eh
Zero-point correction 0.204625 Eh
Thermal correction to Energy 0.218133 Eh
Thermal correction to Enthalpy 0.219077 Eh
Thermal correction to Gibbs Free Energy 0.164849 Eh
Sum of electronic and zero-point Energies -743.115587 Eh
Sum of electronic and thermal Energies -743.102079 Eh
Sum of electronic and thermal Enthalpies -743.101135 Eh
Sum of electronic and thermal Free Energies -743.155363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2693 -0.9128 0.0035 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6495 -88.3618 -94.7890 -12.7648 -0.0212 -0.0129

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