GENERAL INFO

Title: 000275785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.260259188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0900 0.7503 -0.0841 1.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5214 -80.4188 -95.2167 -7.7263 1.0402 -2.0558

JOB |

Energies

Energy Value Units
SCF Done: -706.260297285 Eh
Zero-point correction 0.207608 Eh
Thermal correction to Energy 0.220716 Eh
Thermal correction to Enthalpy 0.221660 Eh
Thermal correction to Gibbs Free Energy 0.166924 Eh
Sum of electronic and zero-point Energies -706.052690 Eh
Sum of electronic and thermal Energies -706.039582 Eh
Sum of electronic and thermal Enthalpies -706.038637 Eh
Sum of electronic and thermal Free Energies -706.093374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8944 -0.9793 -0.0141 1.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5746 -77.2696 -95.5002 5.5440 -0.0954 0.0081

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