GENERAL INFO

Title: 000015551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11392
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: -478.887691459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7596 -2.1606 0.0061 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5303 -64.9159 -66.4909 7.6606 -0.0124 0.0539

JOB |

Energies

Energy Value Units
SCF Done: -478.887690865 Eh
Zero-point correction 0.178919 Eh
Thermal correction to Energy 0.189672 Eh
Thermal correction to Enthalpy 0.190617 Eh
Thermal correction to Gibbs Free Energy 0.140910 Eh
Sum of electronic and zero-point Energies -478.708772 Eh
Sum of electronic and thermal Energies -478.698018 Eh
Sum of electronic and thermal Enthalpies -478.697074 Eh
Sum of electronic and thermal Free Energies -478.746781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7965 -2.1300 0.0012 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9226 -65.2669 -66.4907 7.3612 0.0061 0.0546

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