GENERAL INFO

Title: 000010284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -476.541818329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1419 -3.9001 0.0001 3.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5459 -64.4295 -67.8699 -8.4881 -0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -476.541835902 Eh
Zero-point correction 0.138255 Eh
Thermal correction to Energy 0.146085 Eh
Thermal correction to Enthalpy 0.147029 Eh
Thermal correction to Gibbs Free Energy 0.105618 Eh
Sum of electronic and zero-point Energies -476.403580 Eh
Sum of electronic and thermal Energies -476.395751 Eh
Sum of electronic and thermal Enthalpies -476.394807 Eh
Sum of electronic and thermal Free Energies -476.436217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2048 -3.8973 0.0001 3.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8080 -64.1010 -67.8702 -8.5933 -0.0004 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License