GENERAL INFO

Title: 000221532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H35NO
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: -759.595058057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2856 -1.1974 -1.7814 2.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5357 -117.6412 -120.2748 8.9705 8.7442 -3.0097

JOB |

Energies

Energy Value Units
SCF Done: -759.595072692 Eh
Zero-point correction 0.484497 Eh
Thermal correction to Energy 0.509366 Eh
Thermal correction to Enthalpy 0.510310 Eh
Thermal correction to Gibbs Free Energy 0.424645 Eh
Sum of electronic and zero-point Energies -759.110576 Eh
Sum of electronic and thermal Energies -759.085707 Eh
Sum of electronic and thermal Enthalpies -759.084763 Eh
Sum of electronic and thermal Free Energies -759.170428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 -1.2760 1.7045 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1705 -116.3349 -119.8428 -10.4505 8.3618 2.4288

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