GENERAL INFO

Title: 000026548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -438.425372689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8418 -1.5880 -2.8587 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0146 -49.6409 -62.0625 7.1091 -12.2523 -1.4039

JOB |

Energies

Energy Value Units
SCF Done: -438.425374048 Eh
Zero-point correction 0.128148 Eh
Thermal correction to Energy 0.136179 Eh
Thermal correction to Enthalpy 0.137124 Eh
Thermal correction to Gibbs Free Energy 0.095158 Eh
Sum of electronic and zero-point Energies -438.297226 Eh
Sum of electronic and thermal Energies -438.289195 Eh
Sum of electronic and thermal Enthalpies -438.288250 Eh
Sum of electronic and thermal Free Energies -438.330216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7503 -1.5348 -2.9750 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4739 -49.7744 -63.0693 7.2609 -12.6596 -0.9740

Report data Creative Commons License
This HTML file Creative Commons License