GENERAL INFO

Title: 000094417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -513.521599238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5319 2.2197 -0.1240 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9118 -58.3534 -63.7289 -10.8249 -0.0262 -0.4024

JOB |

Energies

Energy Value Units
SCF Done: -513.521603011 Eh
Zero-point correction 0.131059 Eh
Thermal correction to Energy 0.141032 Eh
Thermal correction to Enthalpy 0.141976 Eh
Thermal correction to Gibbs Free Energy 0.095116 Eh
Sum of electronic and zero-point Energies -513.390544 Eh
Sum of electronic and thermal Energies -513.380571 Eh
Sum of electronic and thermal Enthalpies -513.379627 Eh
Sum of electronic and thermal Free Energies -513.426487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4725 -2.2891 0.0145 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7310 -58.0227 -63.7429 -9.8739 0.0426 0.0315

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