GENERAL INFO

Title: 000277028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174332
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: -759.611136001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6730 0.2126 0.8367 1.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5190 -118.3224 -113.8881 -0.8836 -12.2572 1.9170

JOB |

Energies

Energy Value Units
SCF Done: -759.611085159 Eh
Zero-point correction 0.484773 Eh
Thermal correction to Energy 0.509707 Eh
Thermal correction to Enthalpy 0.510651 Eh
Thermal correction to Gibbs Free Energy 0.424975 Eh
Sum of electronic and zero-point Energies -759.126312 Eh
Sum of electronic and thermal Energies -759.101378 Eh
Sum of electronic and thermal Enthalpies -759.100434 Eh
Sum of electronic and thermal Free Energies -759.186111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6796 -0.1347 0.8402 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6463 -118.6082 -113.3825 0.3016 12.0015 -1.5942

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