GENERAL INFO

Title: 000273150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3
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: -704.125983906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5035 2.2234 -0.2312 2.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0638 -82.6022 -88.1853 -17.9409 3.3641 -1.8662

JOB |

Energies

Energy Value Units
SCF Done: -704.125923672 Eh
Zero-point correction 0.178293 Eh
Thermal correction to Energy 0.190823 Eh
Thermal correction to Enthalpy 0.191767 Eh
Thermal correction to Gibbs Free Energy 0.138990 Eh
Sum of electronic and zero-point Energies -703.947631 Eh
Sum of electronic and thermal Energies -703.935100 Eh
Sum of electronic and thermal Enthalpies -703.934156 Eh
Sum of electronic and thermal Free Energies -703.986933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3186 2.3491 -0.0068 2.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2813 -85.5713 -88.6596 -18.1713 -0.0154 -0.0429

Report data Creative Commons License
This HTML file Creative Commons License