GENERAL INFO

Title: 000213812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO
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: -754.807525924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9086 1.6001 -1.3034 2.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6909 -108.3337 -109.8965 -4.4421 4.7550 3.7918

JOB |

Energies

Energy Value Units
SCF Done: -754.807493102 Eh
Zero-point correction 0.397066 Eh
Thermal correction to Energy 0.418107 Eh
Thermal correction to Enthalpy 0.419051 Eh
Thermal correction to Gibbs Free Energy 0.341974 Eh
Sum of electronic and zero-point Energies -754.410428 Eh
Sum of electronic and thermal Energies -754.389386 Eh
Sum of electronic and thermal Enthalpies -754.388442 Eh
Sum of electronic and thermal Free Energies -754.465519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9210 -1.6559 -1.2225 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2249 -108.7579 -109.6677 -4.0525 -4.0694 -3.9501

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