GENERAL INFO

Title: 000244135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.945114150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2116 -0.9708 0.0640 1.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0052 -70.4621 -73.2248 0.8430 0.8947 0.0800

JOB |

Energies

Energy Value Units
SCF Done: -516.945103467 Eh
Zero-point correction 0.186433 Eh
Thermal correction to Energy 0.196839 Eh
Thermal correction to Enthalpy 0.197783 Eh
Thermal correction to Gibbs Free Energy 0.149550 Eh
Sum of electronic and zero-point Energies -516.758670 Eh
Sum of electronic and thermal Energies -516.748265 Eh
Sum of electronic and thermal Enthalpies -516.747320 Eh
Sum of electronic and thermal Free Energies -516.795554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2379 -0.9392 -0.0069 1.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3008 -70.5659 -73.1637 0.1439 1.4030 0.2136

Report data Creative Commons License
This HTML file Creative Commons License