GENERAL INFO

Title: 000140872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.625577914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7028 -4.2600 -0.4630 4.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7525 -65.8866 -59.4898 -0.6025 -1.8492 -1.7754

JOB |

Energies

Energy Value Units
SCF Done: -439.625572190 Eh
Zero-point correction 0.151440 Eh
Thermal correction to Energy 0.160513 Eh
Thermal correction to Enthalpy 0.161458 Eh
Thermal correction to Gibbs Free Energy 0.116390 Eh
Sum of electronic and zero-point Energies -439.474132 Eh
Sum of electronic and thermal Energies -439.465059 Eh
Sum of electronic and thermal Enthalpies -439.464115 Eh
Sum of electronic and thermal Free Energies -439.509182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0831 -4.1944 -0.3011 4.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1464 -65.9186 -59.0894 2.5578 -1.7095 0.2598

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