GENERAL INFO

Title: 000177065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -551.682254890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0256 -1.2835 -0.0002 5.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7187 -57.0057 -73.0605 -11.8509 0.0015 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -551.682261418 Eh
Zero-point correction 0.141161 Eh
Thermal correction to Energy 0.150358 Eh
Thermal correction to Enthalpy 0.151303 Eh
Thermal correction to Gibbs Free Energy 0.106961 Eh
Sum of electronic and zero-point Energies -551.541100 Eh
Sum of electronic and thermal Energies -551.531903 Eh
Sum of electronic and thermal Enthalpies -551.530959 Eh
Sum of electronic and thermal Free Energies -551.575300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0114 -1.3378 -0.0002 5.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2824 -56.8004 -73.0606 -11.4587 0.0017 0.0007

Report data Creative Commons License
This HTML file Creative Commons License