GENERAL INFO

Title: 000263608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167578
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: -516.954842721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5061 3.5162 0.0586 3.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7776 -65.4600 -76.3115 -8.2645 0.1967 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -516.954830079 Eh
Zero-point correction 0.184455 Eh
Thermal correction to Energy 0.196051 Eh
Thermal correction to Enthalpy 0.196995 Eh
Thermal correction to Gibbs Free Energy 0.146008 Eh
Sum of electronic and zero-point Energies -516.770375 Eh
Sum of electronic and thermal Energies -516.758780 Eh
Sum of electronic and thermal Enthalpies -516.757835 Eh
Sum of electronic and thermal Free Energies -516.808823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 3.5233 0.0586 3.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5293 -65.5879 -76.3105 -8.0921 0.2209 0.0064

Report data Creative Commons License
This HTML file Creative Commons License