GENERAL INFO

Title: 000011364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1
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: -478.903933300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6423 -3.9616 -0.9231 4.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5264 -63.7290 -68.2782 -7.7613 -2.1909 -3.2031

JOB |

Energies

Energy Value Units
SCF Done: -478.903936495 Eh
Zero-point correction 0.179828 Eh
Thermal correction to Energy 0.190290 Eh
Thermal correction to Enthalpy 0.191234 Eh
Thermal correction to Gibbs Free Energy 0.143361 Eh
Sum of electronic and zero-point Energies -478.724109 Eh
Sum of electronic and thermal Energies -478.713646 Eh
Sum of electronic and thermal Enthalpies -478.712702 Eh
Sum of electronic and thermal Free Energies -478.760576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7482 3.9300 0.9767 4.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3108 -64.3223 -68.3617 6.9702 2.0949 -3.2337

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