GENERAL INFO

Title: 000066642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39253
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: -554.078405130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2956 1.1604 -0.0256 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8264 -63.8113 -74.5877 4.2695 0.0345 -0.2315

JOB |

Energies

Energy Value Units
SCF Done: -554.078386095 Eh
Zero-point correction 0.184957 Eh
Thermal correction to Energy 0.196253 Eh
Thermal correction to Enthalpy 0.197197 Eh
Thermal correction to Gibbs Free Energy 0.147594 Eh
Sum of electronic and zero-point Energies -553.893429 Eh
Sum of electronic and thermal Energies -553.882133 Eh
Sum of electronic and thermal Enthalpies -553.881189 Eh
Sum of electronic and thermal Free Energies -553.930792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3502 -1.0967 -0.0044 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7185 -64.0727 -74.5936 4.1167 0.0110 0.0133

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