GENERAL INFO

Title: 000145680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79167
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: -440.797911361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9580 0.1329 0.6846 1.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6987 -53.8726 -63.4006 -0.9388 -1.3938 -4.4495

JOB |

Energies

Energy Value Units
SCF Done: -440.797899878 Eh
Zero-point correction 0.172420 Eh
Thermal correction to Energy 0.182955 Eh
Thermal correction to Enthalpy 0.183899 Eh
Thermal correction to Gibbs Free Energy 0.136270 Eh
Sum of electronic and zero-point Energies -440.625480 Eh
Sum of electronic and thermal Energies -440.614945 Eh
Sum of electronic and thermal Enthalpies -440.614001 Eh
Sum of electronic and thermal Free Energies -440.661630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9772 0.0054 0.6699 1.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6199 -53.9116 -63.6167 -0.6065 -0.6024 -4.4083

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