GENERAL INFO

Title: 000295661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.752500429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7758 -1.2883 -2.5929 2.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4569 -69.5280 -63.5551 -7.8782 1.8780 -1.7580

JOB |

Energies

Energy Value Units
SCF Done: -514.752478987 Eh
Zero-point correction 0.157460 Eh
Thermal correction to Energy 0.165823 Eh
Thermal correction to Enthalpy 0.166767 Eh
Thermal correction to Gibbs Free Energy 0.123036 Eh
Sum of electronic and zero-point Energies -514.595019 Eh
Sum of electronic and thermal Energies -514.586656 Eh
Sum of electronic and thermal Enthalpies -514.585712 Eh
Sum of electronic and thermal Free Energies -514.629443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9069 2.2202 1.7981 2.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7173 -68.1623 -62.2894 7.5409 -5.1548 0.8247

Report data Creative Commons License
This HTML file Creative Commons License