GENERAL INFO

Title: 000070957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -476.711164256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7800 0.3258 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0320 -53.3475 -60.8837 -0.0001 0.0008 1.5578

JOB |

Energies

Energy Value Units
SCF Done: -476.711155384 Eh
Zero-point correction 0.149335 Eh
Thermal correction to Energy 0.159290 Eh
Thermal correction to Enthalpy 0.160235 Eh
Thermal correction to Gibbs Free Energy 0.113669 Eh
Sum of electronic and zero-point Energies -476.561820 Eh
Sum of electronic and thermal Energies -476.551865 Eh
Sum of electronic and thermal Enthalpies -476.550921 Eh
Sum of electronic and thermal Free Energies -476.597487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8097 -0.0007 1.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0317 -53.0989 -61.1902 0.0000 -0.0005 0.0165

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