GENERAL INFO

Title: 000078613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 3
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: -704.026269908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1655 0.8617 0.4835 7.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4056 -71.8692 -88.5638 -11.8257 -1.8021 2.9809

JOB |

Energies

Energy Value Units
SCF Done: -704.026259712 Eh
Zero-point correction 0.178049 Eh
Thermal correction to Energy 0.190378 Eh
Thermal correction to Enthalpy 0.191323 Eh
Thermal correction to Gibbs Free Energy 0.138220 Eh
Sum of electronic and zero-point Energies -703.848211 Eh
Sum of electronic and thermal Energies -703.835881 Eh
Sum of electronic and thermal Enthalpies -703.834937 Eh
Sum of electronic and thermal Free Energies -703.888040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2305 -0.1904 -0.0112 7.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1877 -74.0050 -89.0772 -14.0964 0.0769 -0.3616

Report data Creative Commons License
This HTML file Creative Commons License