GENERAL INFO

Title: 000244193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149436
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: -675.373141232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3141 3.1273 1.0372 3.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4137 -86.8241 -105.5503 2.1305 -5.7039 -6.9818

JOB |

Energies

Energy Value Units
SCF Done: -675.373176017 Eh
Zero-point correction 0.337919 Eh
Thermal correction to Energy 0.353493 Eh
Thermal correction to Enthalpy 0.354437 Eh
Thermal correction to Gibbs Free Energy 0.296106 Eh
Sum of electronic and zero-point Energies -675.035257 Eh
Sum of electronic and thermal Energies -675.019683 Eh
Sum of electronic and thermal Enthalpies -675.018739 Eh
Sum of electronic and thermal Free Energies -675.077070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2513 -3.1521 -0.9772 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1941 -87.4230 -103.1777 -1.3328 8.8112 -6.8444

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