GENERAL INFO

Title: 000202536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 4
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: -979.019564469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 0.7460 -0.8625 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5348 -120.2284 -120.3138 2.1406 -8.8565 -8.2786

JOB |

Energies

Energy Value Units
SCF Done: -979.019444570 Eh
Zero-point correction 0.388774 Eh
Thermal correction to Energy 0.411427 Eh
Thermal correction to Enthalpy 0.412372 Eh
Thermal correction to Gibbs Free Energy 0.331820 Eh
Sum of electronic and zero-point Energies -978.630670 Eh
Sum of electronic and thermal Energies -978.608017 Eh
Sum of electronic and thermal Enthalpies -978.607073 Eh
Sum of electronic and thermal Free Energies -978.687625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4086 -1.1610 -0.2482 1.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8703 -114.3501 -127.0207 -9.4884 2.4299 3.4539

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