GENERAL INFO

Title: 000009076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8328
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: -440.837294220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3804 1.5899 0.0855 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3252 -54.1573 -65.0519 3.1591 -0.5883 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -440.837293096 Eh
Zero-point correction 0.173929 Eh
Thermal correction to Energy 0.184166 Eh
Thermal correction to Enthalpy 0.185110 Eh
Thermal correction to Gibbs Free Energy 0.138603 Eh
Sum of electronic and zero-point Energies -440.663364 Eh
Sum of electronic and thermal Energies -440.653127 Eh
Sum of electronic and thermal Enthalpies -440.652183 Eh
Sum of electronic and thermal Free Energies -440.698690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3842 -1.5889 -0.0007 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0942 -54.1943 -65.0635 -3.0639 0.0147 0.0068

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