GENERAL INFO

Title: 000081086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50224
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: -438.416102341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8350 -1.3229 -0.0004 5.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7146 -42.9977 -60.7168 1.5134 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -438.416096830 Eh
Zero-point correction 0.128600 Eh
Thermal correction to Energy 0.137475 Eh
Thermal correction to Enthalpy 0.138419 Eh
Thermal correction to Gibbs Free Energy 0.094652 Eh
Sum of electronic and zero-point Energies -438.287496 Eh
Sum of electronic and thermal Energies -438.278622 Eh
Sum of electronic and thermal Enthalpies -438.277678 Eh
Sum of electronic and thermal Free Energies -438.321445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 -5.7462 0.0004 5.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8719 -62.1865 -60.7167 11.1530 -0.0007 0.0000

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