GENERAL INFO

Title: 000124315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90866
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: -478.816301570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1979 -2.9171 -0.1992 2.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0405 -65.0614 -67.4667 -8.7272 -2.8874 -3.7891

JOB |

Energies

Energy Value Units
SCF Done: -478.816302925 Eh
Zero-point correction 0.177809 Eh
Thermal correction to Energy 0.188605 Eh
Thermal correction to Enthalpy 0.189549 Eh
Thermal correction to Gibbs Free Energy 0.139841 Eh
Sum of electronic and zero-point Energies -478.638494 Eh
Sum of electronic and thermal Energies -478.627698 Eh
Sum of electronic and thermal Enthalpies -478.626754 Eh
Sum of electronic and thermal Free Energies -478.676462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1624 -2.9165 0.2370 2.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7118 -65.3246 -67.6620 8.2331 -2.7789 3.9502

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