GENERAL INFO

Title: 000226044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134156
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: -554.087675667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9089 -0.2750 -0.1487 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3967 -67.3741 -74.6359 -3.4921 -1.8013 0.6222

JOB |

Energies

Energy Value Units
SCF Done: -554.087677053 Eh
Zero-point correction 0.185200 Eh
Thermal correction to Energy 0.196476 Eh
Thermal correction to Enthalpy 0.197420 Eh
Thermal correction to Gibbs Free Energy 0.148380 Eh
Sum of electronic and zero-point Energies -553.902477 Eh
Sum of electronic and thermal Energies -553.891201 Eh
Sum of electronic and thermal Enthalpies -553.890257 Eh
Sum of electronic and thermal Free Energies -553.939297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9232 -0.1631 -0.1273 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1110 -67.8739 -74.5576 -2.8224 -1.9317 1.0377

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