GENERAL INFO

Title: 000090670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -437.226317071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5170 2.0169 0.0008 2.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0689 -47.6877 -58.7408 -4.4977 0.0004 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -437.226317347 Eh
Zero-point correction 0.105922 Eh
Thermal correction to Energy 0.114139 Eh
Thermal correction to Enthalpy 0.115083 Eh
Thermal correction to Gibbs Free Energy 0.072494 Eh
Sum of electronic and zero-point Energies -437.120395 Eh
Sum of electronic and thermal Energies -437.112179 Eh
Sum of electronic and thermal Enthalpies -437.111235 Eh
Sum of electronic and thermal Free Energies -437.153824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 2.0298 -0.0004 2.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8912 -47.9597 -58.7408 5.6575 0.0010 0.0006

Report data Creative Commons License
This HTML file Creative Commons License