GENERAL INFO

Title: 000291137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.052280278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7441 -2.6134 -1.9402 3.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0058 -71.2632 -70.6608 -7.2644 -4.7661 0.4663

JOB |

Energies

Energy Value Units
SCF Done: -554.052252237 Eh
Zero-point correction 0.181691 Eh
Thermal correction to Energy 0.192512 Eh
Thermal correction to Enthalpy 0.193456 Eh
Thermal correction to Gibbs Free Energy 0.142945 Eh
Sum of electronic and zero-point Energies -553.870562 Eh
Sum of electronic and thermal Energies -553.859740 Eh
Sum of electronic and thermal Enthalpies -553.858796 Eh
Sum of electronic and thermal Free Energies -553.909308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4213 3.4079 0.0604 3.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2026 -71.6937 -71.3184 -7.3212 -0.2720 0.1129

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