GENERAL INFO

Title: 000242424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.388207439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 0.9143 1.7661 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3267 -95.0667 -95.7999 -2.7694 -2.6380 -1.2982

JOB |

Energies

Energy Value Units
SCF Done: -675.388255988 Eh
Zero-point correction 0.335691 Eh
Thermal correction to Energy 0.352952 Eh
Thermal correction to Enthalpy 0.353896 Eh
Thermal correction to Gibbs Free Energy 0.288835 Eh
Sum of electronic and zero-point Energies -675.052565 Eh
Sum of electronic and thermal Energies -675.035304 Eh
Sum of electronic and thermal Enthalpies -675.034360 Eh
Sum of electronic and thermal Free Energies -675.099421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 -0.4487 -1.9398 1.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0359 -94.0483 -97.1140 1.3554 -2.6706 -0.5209

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