GENERAL INFO

Title: 000288952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.410677891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7908 1.4543 -2.3954 3.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3660 -97.1810 -106.9661 -8.1079 11.4581 3.2700

JOB |

Energies

Energy Value Units
SCF Done: -714.410682933 Eh
Zero-point correction 0.346998 Eh
Thermal correction to Energy 0.364487 Eh
Thermal correction to Enthalpy 0.365431 Eh
Thermal correction to Gibbs Free Energy 0.301478 Eh
Sum of electronic and zero-point Energies -714.063685 Eh
Sum of electronic and thermal Energies -714.046196 Eh
Sum of electronic and thermal Enthalpies -714.045252 Eh
Sum of electronic and thermal Free Energies -714.109205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7267 -1.4517 -2.4699 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7907 -97.4673 -107.4524 -8.1080 -11.3712 -3.3972

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