GENERAL INFO

Title: 000297460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO
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: -716.825250163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2515 2.5380 2.6825 3.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2302 -108.7773 -106.5372 -11.3982 -13.6369 -1.7038

JOB |

Energies

Energy Value Units
SCF Done: -716.825261262 Eh
Zero-point correction 0.396685 Eh
Thermal correction to Energy 0.414666 Eh
Thermal correction to Enthalpy 0.415610 Eh
Thermal correction to Gibbs Free Energy 0.349302 Eh
Sum of electronic and zero-point Energies -716.428576 Eh
Sum of electronic and thermal Energies -716.410595 Eh
Sum of electronic and thermal Enthalpies -716.409651 Eh
Sum of electronic and thermal Free Energies -716.475959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2802 2.4915 -2.7230 3.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0006 -109.2961 -106.2249 10.9599 -13.7974 1.9211

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