GENERAL INFO

Title: 000258239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O3
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: -959.146183288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3331 0.7166 -3.9192 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9765 -119.8509 -127.3410 -20.2293 6.3370 6.6192

JOB |

Energies

Energy Value Units
SCF Done: -959.146102018 Eh
Zero-point correction 0.400396 Eh
Thermal correction to Energy 0.422712 Eh
Thermal correction to Enthalpy 0.423657 Eh
Thermal correction to Gibbs Free Energy 0.346136 Eh
Sum of electronic and zero-point Energies -958.745706 Eh
Sum of electronic and thermal Energies -958.723390 Eh
Sum of electronic and thermal Enthalpies -958.722446 Eh
Sum of electronic and thermal Free Energies -958.799966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3703 0.0091 3.9807 3.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8221 -120.8625 -129.5574 18.3571 -9.0895 5.1996

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