GENERAL INFO

Title: 000005077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 2
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: -805.572266872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 2.1916 -1.7699 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8010 -106.0628 -113.1983 -6.5763 4.7613 1.5442

JOB |

Energies

Energy Value Units
SCF Done: -805.572205418 Eh
Zero-point correction 0.338114 Eh
Thermal correction to Energy 0.358268 Eh
Thermal correction to Enthalpy 0.359212 Eh
Thermal correction to Gibbs Free Energy 0.286475 Eh
Sum of electronic and zero-point Energies -805.234091 Eh
Sum of electronic and thermal Energies -805.213937 Eh
Sum of electronic and thermal Enthalpies -805.212993 Eh
Sum of electronic and thermal Free Energies -805.285730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1926 -2.5257 -1.2365 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6899 -105.7760 -111.6585 -9.1668 -4.6816 -2.0832

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