GENERAL INFO

Title: 000150962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2
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: -515.978230535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1896 0.6025 0.5185 2.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4044 -64.0336 -66.9009 10.6959 0.5724 -2.3117

JOB |

Energies

Energy Value Units
SCF Done: -515.978209484 Eh
Zero-point correction 0.178068 Eh
Thermal correction to Energy 0.189263 Eh
Thermal correction to Enthalpy 0.190207 Eh
Thermal correction to Gibbs Free Energy 0.141079 Eh
Sum of electronic and zero-point Energies -515.800142 Eh
Sum of electronic and thermal Energies -515.788947 Eh
Sum of electronic and thermal Enthalpies -515.788003 Eh
Sum of electronic and thermal Free Energies -515.837130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1931 -0.5317 0.5779 2.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8482 -63.5185 -67.4943 10.4780 -1.6861 1.9623

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