GENERAL INFO

Title: 000012119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -440.837483742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8710 1.0932 0.0186 3.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3943 -50.8726 -65.0785 7.3313 -0.0275 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -440.837486265 Eh
Zero-point correction 0.173357 Eh
Thermal correction to Energy 0.183739 Eh
Thermal correction to Enthalpy 0.184683 Eh
Thermal correction to Gibbs Free Energy 0.137383 Eh
Sum of electronic and zero-point Energies -440.664130 Eh
Sum of electronic and thermal Energies -440.653747 Eh
Sum of electronic and thermal Enthalpies -440.652803 Eh
Sum of electronic and thermal Free Energies -440.700104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8608 -1.1195 -0.0184 3.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8936 -51.0716 -65.0782 -7.5682 0.0529 -0.0497

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