GENERAL INFO

Title: 000201321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 1 O 2
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: -908.476033303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3644 -0.4312 0.0064 1.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1271 -119.2577 -131.0591 -4.1517 5.8330 6.0566

JOB |

Energies

Energy Value Units
SCF Done: -908.476005927 Eh
Zero-point correction 0.455826 Eh
Thermal correction to Energy 0.480589 Eh
Thermal correction to Enthalpy 0.481534 Eh
Thermal correction to Gibbs Free Energy 0.398321 Eh
Sum of electronic and zero-point Energies -908.020180 Eh
Sum of electronic and thermal Energies -907.995417 Eh
Sum of electronic and thermal Enthalpies -907.994472 Eh
Sum of electronic and thermal Free Energies -908.077685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3552 -0.4589 0.0304 1.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5836 -118.4445 -131.8656 -3.3277 6.2054 5.1100

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