GENERAL INFO

Title: 000031184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20355
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: -515.848787662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 0.6444 1.5519 1.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6654 -68.5016 -65.5240 2.4133 -3.0911 0.3321

JOB |

Energies

Energy Value Units
SCF Done: -515.848766067 Eh
Zero-point correction 0.173266 Eh
Thermal correction to Energy 0.184711 Eh
Thermal correction to Enthalpy 0.185656 Eh
Thermal correction to Gibbs Free Energy 0.134114 Eh
Sum of electronic and zero-point Energies -515.675500 Eh
Sum of electronic and thermal Energies -515.664055 Eh
Sum of electronic and thermal Enthalpies -515.663110 Eh
Sum of electronic and thermal Free Energies -515.714652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 -1.1662 1.2093 1.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7500 -67.7508 -66.0011 1.1716 3.7820 -1.3627

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