GENERAL INFO

Title: 000261304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO2
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: -755.005857216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6089 -0.7772 -1.9310 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0267 -102.6845 -113.6328 -3.0649 2.3447 -1.2326

JOB |

Energies

Energy Value Units
SCF Done: -755.005817947 Eh
Zero-point correction 0.409742 Eh
Thermal correction to Energy 0.431845 Eh
Thermal correction to Enthalpy 0.432789 Eh
Thermal correction to Gibbs Free Energy 0.354135 Eh
Sum of electronic and zero-point Energies -754.596076 Eh
Sum of electronic and thermal Energies -754.573973 Eh
Sum of electronic and thermal Enthalpies -754.573028 Eh
Sum of electronic and thermal Free Energies -754.651683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 -0.8379 1.9969 2.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8304 -103.6705 -112.4086 2.1144 4.5411 0.3222

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