GENERAL INFO

Title: 000054944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1036.51800387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2466 2.1385 3.1838 4.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3754 -118.3470 -141.0411 7.6259 -0.4718 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -1036.51803505 Eh
Zero-point correction 0.433994 Eh
Thermal correction to Energy 0.459224 Eh
Thermal correction to Enthalpy 0.460168 Eh
Thermal correction to Gibbs Free Energy 0.375963 Eh
Sum of electronic and zero-point Energies -1036.084041 Eh
Sum of electronic and thermal Energies -1036.058811 Eh
Sum of electronic and thermal Enthalpies -1036.057867 Eh
Sum of electronic and thermal Free Energies -1036.142072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6804 3.2308 2.5479 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9471 -121.9983 -141.6551 6.6376 -2.0480 -3.7319

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