GENERAL INFO

Title: 000011682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 2 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.664062859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9555 5.1565 0.5906 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6458 -90.0602 -90.3110 -4.6680 -1.5761 -3.0464

JOB |

Energies

Energy Value Units
SCF Done: -772.664028740 Eh
Zero-point correction 0.438322 Eh
Thermal correction to Energy 0.457721 Eh
Thermal correction to Enthalpy 0.458665 Eh
Thermal correction to Gibbs Free Energy 0.393508 Eh
Sum of electronic and zero-point Energies -772.225707 Eh
Sum of electronic and thermal Energies -772.206308 Eh
Sum of electronic and thermal Enthalpies -772.205364 Eh
Sum of electronic and thermal Free Energies -772.270520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6498 -4.7308 0.5052 6.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9173 -90.7221 -90.1318 -4.0668 0.3632 3.0623

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