GENERAL INFO

Title: 000228214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142538
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: -554.038967445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1640 1.4478 0.1042 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6537 -73.2167 -68.1158 -1.6077 -1.1586 -1.9863

JOB |

Energies

Energy Value Units
SCF Done: -554.038945521 Eh
Zero-point correction 0.183688 Eh
Thermal correction to Energy 0.195318 Eh
Thermal correction to Enthalpy 0.196262 Eh
Thermal correction to Gibbs Free Energy 0.144344 Eh
Sum of electronic and zero-point Energies -553.855258 Eh
Sum of electronic and thermal Energies -553.843628 Eh
Sum of electronic and thermal Enthalpies -553.842684 Eh
Sum of electronic and thermal Free Energies -553.894601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 1.3382 -0.0334 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8260 -73.8968 -67.5877 -0.2743 -1.3377 -1.1872

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