GENERAL INFO

Title: 000225922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134263
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: -706.296933516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1652 -1.0003 -0.2887 1.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3546 -87.1540 -95.0020 -6.2987 2.3233 1.4265

JOB |

Energies

Energy Value Units
SCF Done: -706.296910636 Eh
Zero-point correction 0.209114 Eh
Thermal correction to Energy 0.221623 Eh
Thermal correction to Enthalpy 0.222568 Eh
Thermal correction to Gibbs Free Energy 0.169972 Eh
Sum of electronic and zero-point Energies -706.087797 Eh
Sum of electronic and thermal Energies -706.075287 Eh
Sum of electronic and thermal Enthalpies -706.074343 Eh
Sum of electronic and thermal Free Energies -706.126939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1983 0.9712 0.3586 1.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7600 -88.0251 -94.7827 6.2382 -1.5469 2.1455

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