GENERAL INFO

Title: 000011568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7111
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: -362.345648582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 -0.4599 0.0009 1.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3372 -43.2865 -52.7655 6.4498 0.0021 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -362.345649165 Eh
Zero-point correction 0.118503 Eh
Thermal correction to Energy 0.125735 Eh
Thermal correction to Enthalpy 0.126679 Eh
Thermal correction to Gibbs Free Energy 0.087674 Eh
Sum of electronic and zero-point Energies -362.227146 Eh
Sum of electronic and thermal Energies -362.219914 Eh
Sum of electronic and thermal Enthalpies -362.218970 Eh
Sum of electronic and thermal Free Energies -362.257975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2890 0.4899 0.0009 1.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0643 -43.5443 -52.7654 6.1229 -0.0020 -0.0014

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