GENERAL INFO

Title: 000193549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.785945676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9467 2.9248 -0.0014 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5519 -61.7556 -65.1220 8.1420 -0.0044 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -514.785948879 Eh
Zero-point correction 0.155885 Eh
Thermal correction to Energy 0.166345 Eh
Thermal correction to Enthalpy 0.167289 Eh
Thermal correction to Gibbs Free Energy 0.119690 Eh
Sum of electronic and zero-point Energies -514.630064 Eh
Sum of electronic and thermal Energies -514.619604 Eh
Sum of electronic and thermal Enthalpies -514.618660 Eh
Sum of electronic and thermal Free Energies -514.666259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9731 -2.8980 0.0004 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0492 -62.0343 -65.1220 8.2988 0.0018 0.0012

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