GENERAL INFO

Title: 000276446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.355519851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8915 -2.9352 -0.1741 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8584 -74.4149 -80.4818 11.8616 0.8056 -0.8939

JOB |

Energies

Energy Value Units
SCF Done: -557.355517683 Eh
Zero-point correction 0.233365 Eh
Thermal correction to Energy 0.246750 Eh
Thermal correction to Enthalpy 0.247694 Eh
Thermal correction to Gibbs Free Energy 0.193853 Eh
Sum of electronic and zero-point Energies -557.122153 Eh
Sum of electronic and thermal Energies -557.108768 Eh
Sum of electronic and thermal Enthalpies -557.107824 Eh
Sum of electronic and thermal Free Energies -557.161665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8434 2.9800 0.2025 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7343 -74.9172 -80.4911 -12.1836 -0.8217 -0.8735

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