GENERAL INFO

Title: 000138717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71868
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: -554.053467919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0930 -3.9957 -1.1797 5.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6018 -70.8604 -67.4442 -9.2906 0.4763 -2.6910

JOB |

Energies

Energy Value Units
SCF Done: -554.053457069 Eh
Zero-point correction 0.184713 Eh
Thermal correction to Energy 0.196354 Eh
Thermal correction to Enthalpy 0.197299 Eh
Thermal correction to Gibbs Free Energy 0.144031 Eh
Sum of electronic and zero-point Energies -553.868745 Eh
Sum of electronic and thermal Energies -553.857103 Eh
Sum of electronic and thermal Enthalpies -553.856158 Eh
Sum of electronic and thermal Free Energies -553.909426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8193 2.5890 -2.0444 5.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0076 -69.0777 -65.7205 1.3921 -4.7538 1.3477

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