GENERAL INFO

Title: 000031159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.068563287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7241 -3.3049 3.3809 5.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2128 -64.3244 -71.6042 -7.1825 8.8153 -3.9210

JOB |

Energies

Energy Value Units
SCF Done: -554.068560525 Eh
Zero-point correction 0.184723 Eh
Thermal correction to Energy 0.196350 Eh
Thermal correction to Enthalpy 0.197294 Eh
Thermal correction to Gibbs Free Energy 0.145624 Eh
Sum of electronic and zero-point Energies -553.883838 Eh
Sum of electronic and thermal Energies -553.872210 Eh
Sum of electronic and thermal Enthalpies -553.871266 Eh
Sum of electronic and thermal Free Energies -553.922937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6803 4.3037 -1.9952 5.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5472 -62.1794 -74.0384 9.3161 -5.2099 0.2298

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