GENERAL INFO

Title: 000283681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.521027860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1719 0.8098 -1.8135 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9774 -79.1914 -83.6856 0.9557 -1.5190 2.0214

JOB |

Energies

Energy Value Units
SCF Done: -632.521008685 Eh
Zero-point correction 0.239004 Eh
Thermal correction to Energy 0.253507 Eh
Thermal correction to Enthalpy 0.254451 Eh
Thermal correction to Gibbs Free Energy 0.195455 Eh
Sum of electronic and zero-point Energies -632.282005 Eh
Sum of electronic and thermal Energies -632.267502 Eh
Sum of electronic and thermal Enthalpies -632.266558 Eh
Sum of electronic and thermal Free Energies -632.325553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0797 1.6462 1.2022 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5073 -82.8503 -80.4356 0.7867 0.8205 -2.9585

Report data Creative Commons License
This HTML file Creative Commons License