GENERAL INFO

Title: 000042577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -967.256605338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3619 8.1260 2.0057 8.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8041 -157.0933 -140.5756 9.7557 9.2152 -0.7585

JOB |

Energies

Energy Value Units
SCF Done: -967.256461540 Eh
Zero-point correction 0.537380 Eh
Thermal correction to Energy 0.565163 Eh
Thermal correction to Enthalpy 0.566107 Eh
Thermal correction to Gibbs Free Energy 0.477138 Eh
Sum of electronic and zero-point Energies -966.719082 Eh
Sum of electronic and thermal Energies -966.691299 Eh
Sum of electronic and thermal Enthalpies -966.690355 Eh
Sum of electronic and thermal Free Energies -966.779323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3368 7.9007 2.4454 8.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1507 -159.5410 -141.5902 7.5431 9.6010 -3.3992

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