GENERAL INFO

Title: 000055367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37180
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: -979.076175916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0676 -1.2532 -3.6906 4.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6990 -130.6575 -136.3807 11.0689 8.2522 -9.0295

JOB |

Energies

Energy Value Units
SCF Done: -979.076155853 Eh
Zero-point correction 0.387013 Eh
Thermal correction to Energy 0.409016 Eh
Thermal correction to Enthalpy 0.409960 Eh
Thermal correction to Gibbs Free Energy 0.334212 Eh
Sum of electronic and zero-point Energies -978.689143 Eh
Sum of electronic and thermal Energies -978.667140 Eh
Sum of electronic and thermal Enthalpies -978.666196 Eh
Sum of electronic and thermal Free Energies -978.741944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9599 -3.4245 2.0273 4.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7330 -143.6436 -124.3498 -12.6958 -0.3489 3.6250

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