GENERAL INFO

Title: 000178582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 1 O 1
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: -757.245624400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0060 0.6569 3.7456 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5281 -113.7330 -116.4439 9.8323 33.3943 3.9301

JOB |

Energies

Energy Value Units
SCF Done: -757.245657629 Eh
Zero-point correction 0.440405 Eh
Thermal correction to Energy 0.463964 Eh
Thermal correction to Enthalpy 0.464908 Eh
Thermal correction to Gibbs Free Energy 0.382946 Eh
Sum of electronic and zero-point Energies -756.805253 Eh
Sum of electronic and thermal Energies -756.781694 Eh
Sum of electronic and thermal Enthalpies -756.780750 Eh
Sum of electronic and thermal Free Energies -756.862712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0217 2.2451 3.0639 3.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2818 -119.1929 -110.5932 -17.7340 -30.7854 -1.1469

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