GENERAL INFO

Title: 000081951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52614
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: -440.785592752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9759 0.6732 0.5447 1.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1812 -55.0590 -61.0887 1.3788 2.9899 -3.1555

JOB |

Energies

Energy Value Units
SCF Done: -440.785582443 Eh
Zero-point correction 0.173095 Eh
Thermal correction to Energy 0.182997 Eh
Thermal correction to Enthalpy 0.183941 Eh
Thermal correction to Gibbs Free Energy 0.137698 Eh
Sum of electronic and zero-point Energies -440.612488 Eh
Sum of electronic and thermal Energies -440.602585 Eh
Sum of electronic and thermal Enthalpies -440.601641 Eh
Sum of electronic and thermal Free Energies -440.647885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0633 -0.5482 -0.5207 1.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8086 -54.4545 -62.5285 -0.5733 -1.9438 -2.5503

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