GENERAL INFO

Title: 000295868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.191593819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 1.8457 0.0002 1.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1792 -76.4675 -76.5932 3.7523 -0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -629.191593554 Eh
Zero-point correction 0.187208 Eh
Thermal correction to Energy 0.200304 Eh
Thermal correction to Enthalpy 0.201249 Eh
Thermal correction to Gibbs Free Energy 0.146502 Eh
Sum of electronic and zero-point Energies -629.004385 Eh
Sum of electronic and thermal Energies -628.991289 Eh
Sum of electronic and thermal Enthalpies -628.990345 Eh
Sum of electronic and thermal Free Energies -629.045091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0745 -1.8460 -0.0002 1.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1486 -76.8219 -76.5932 -3.6002 0.0007 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License