GENERAL INFO

Title: 000009061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 2
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: -592.098719793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5902 0.2937 0.7492 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5899 -57.7097 -76.9816 -4.9303 -5.6281 5.6670

JOB |

Energies

Energy Value Units
SCF Done: -592.098723704 Eh
Zero-point correction 0.190762 Eh
Thermal correction to Energy 0.202466 Eh
Thermal correction to Enthalpy 0.203410 Eh
Thermal correction to Gibbs Free Energy 0.153008 Eh
Sum of electronic and zero-point Energies -591.907961 Eh
Sum of electronic and thermal Energies -591.896258 Eh
Sum of electronic and thermal Enthalpies -591.895314 Eh
Sum of electronic and thermal Free Energies -591.945716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5563 -0.4985 -0.7109 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4480 -55.9487 -78.2992 5.1125 3.8871 1.0022

Report data Creative Commons License
This HTML file Creative Commons License