GENERAL INFO

Title: 000024331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16739
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: -554.045376165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8567 0.4345 -0.0009 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7975 -79.8793 -71.5819 8.6315 -0.0019 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -554.045376342 Eh
Zero-point correction 0.183626 Eh
Thermal correction to Energy 0.195486 Eh
Thermal correction to Enthalpy 0.196430 Eh
Thermal correction to Gibbs Free Energy 0.143593 Eh
Sum of electronic and zero-point Energies -553.861750 Eh
Sum of electronic and thermal Energies -553.849891 Eh
Sum of electronic and thermal Enthalpies -553.848946 Eh
Sum of electronic and thermal Free Energies -553.901784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8525 0.4428 -0.0002 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9731 -80.0345 -71.5819 -8.4475 0.0012 0.0001

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