GENERAL INFO

Title: 000060396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45606
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: -554.075332503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1113 -0.4612 -1.9603 2.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6180 -65.0235 -77.4301 -0.2921 -7.1258 1.0249

JOB |

Energies

Energy Value Units
SCF Done: -554.075324460 Eh
Zero-point correction 0.183353 Eh
Thermal correction to Energy 0.195404 Eh
Thermal correction to Enthalpy 0.196348 Eh
Thermal correction to Gibbs Free Energy 0.145062 Eh
Sum of electronic and zero-point Energies -553.891971 Eh
Sum of electronic and thermal Energies -553.879921 Eh
Sum of electronic and thermal Enthalpies -553.878976 Eh
Sum of electronic and thermal Free Energies -553.930263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1527 -0.2225 -1.9777 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6039 -65.3134 -77.3057 1.1839 -6.6736 1.6851

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