GENERAL INFO

Title: 000078395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -437.498348906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2932 -3.7886 0.0000 3.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8406 -66.0656 -54.9338 -7.5047 0.0002 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -437.498332453 Eh
Zero-point correction 0.121297 Eh
Thermal correction to Energy 0.130058 Eh
Thermal correction to Enthalpy 0.131003 Eh
Thermal correction to Gibbs Free Energy 0.087623 Eh
Sum of electronic and zero-point Energies -437.377035 Eh
Sum of electronic and thermal Energies -437.368274 Eh
Sum of electronic and thermal Enthalpies -437.367330 Eh
Sum of electronic and thermal Free Energies -437.410709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4222 -3.7763 0.0000 3.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3633 -66.7516 -54.9339 -6.4748 0.0002 -0.0019

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