GENERAL INFO

Title: 000283050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180510
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: -557.429198555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7784 0.6183 -3.5954 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9126 -71.8122 -82.6109 0.8076 12.7778 3.2691

JOB |

Energies

Energy Value Units
SCF Done: -557.429212257 Eh
Zero-point correction 0.234415 Eh
Thermal correction to Energy 0.247803 Eh
Thermal correction to Enthalpy 0.248748 Eh
Thermal correction to Gibbs Free Energy 0.192504 Eh
Sum of electronic and zero-point Energies -557.194797 Eh
Sum of electronic and thermal Energies -557.181409 Eh
Sum of electronic and thermal Enthalpies -557.180465 Eh
Sum of electronic and thermal Free Energies -557.236709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9445 -0.6403 -3.5045 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5335 -71.0047 -82.9850 4.8665 11.8714 -0.4275

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