GENERAL INFO

Title: 000219169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.632329641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 -1.4920 0.5541 1.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5445 -111.2852 -105.4660 1.8431 0.7797 -2.3937

JOB |

Energies

Energy Value Units
SCF Done: -753.632305576 Eh
Zero-point correction 0.377773 Eh
Thermal correction to Energy 0.396336 Eh
Thermal correction to Enthalpy 0.397280 Eh
Thermal correction to Gibbs Free Energy 0.329310 Eh
Sum of electronic and zero-point Energies -753.254533 Eh
Sum of electronic and thermal Energies -753.235970 Eh
Sum of electronic and thermal Enthalpies -753.235025 Eh
Sum of electronic and thermal Free Energies -753.302995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0947 1.5129 -0.5197 1.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3345 -111.4758 -105.5428 -1.2366 -0.7499 -2.5871

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