GENERAL INFO

Title: 000056574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 3
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: -959.238220283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4055 3.6741 5.1020 6.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7372 -134.7277 -127.0853 3.5946 8.9674 -5.0486

JOB |

Energies

Energy Value Units
SCF Done: -959.238144758 Eh
Zero-point correction 0.398625 Eh
Thermal correction to Energy 0.421828 Eh
Thermal correction to Enthalpy 0.422772 Eh
Thermal correction to Gibbs Free Energy 0.347238 Eh
Sum of electronic and zero-point Energies -958.839519 Eh
Sum of electronic and thermal Energies -958.816317 Eh
Sum of electronic and thermal Enthalpies -958.815373 Eh
Sum of electronic and thermal Free Energies -958.890907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5600 -4.1532 4.7042 6.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0462 -135.5808 -126.6557 5.1148 -8.5006 4.2407

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