GENERAL INFO

Title: 000276526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.718585201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7100 -1.9064 -1.3728 2.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7102 -95.7360 -88.2431 -2.7535 2.0456 -8.3544

JOB |

Energies

Energy Value Units
SCF Done: -633.718569063 Eh
Zero-point correction 0.257385 Eh
Thermal correction to Energy 0.274317 Eh
Thermal correction to Enthalpy 0.275261 Eh
Thermal correction to Gibbs Free Energy 0.210884 Eh
Sum of electronic and zero-point Energies -633.461184 Eh
Sum of electronic and thermal Energies -633.444252 Eh
Sum of electronic and thermal Enthalpies -633.443308 Eh
Sum of electronic and thermal Free Energies -633.507685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6814 -2.3439 0.2580 2.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6963 -101.9821 -83.2552 -0.4641 3.1191 2.6373

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