GENERAL INFO

Title: 000014508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 1
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: -362.344198985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8835 -0.6248 -0.0004 3.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8857 -42.1329 -49.6194 -8.4415 -0.0014 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -362.344202152 Eh
Zero-point correction 0.117924 Eh
Thermal correction to Energy 0.125468 Eh
Thermal correction to Enthalpy 0.126413 Eh
Thermal correction to Gibbs Free Energy 0.085458 Eh
Sum of electronic and zero-point Energies -362.226278 Eh
Sum of electronic and thermal Energies -362.218734 Eh
Sum of electronic and thermal Enthalpies -362.217789 Eh
Sum of electronic and thermal Free Energies -362.258744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8570 0.7718 0.0004 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5475 -42.7007 -49.6194 8.5682 0.0010 -0.0020

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