GENERAL INFO

Title: 000050065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1037.72682108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6008 -1.1939 1.0327 3.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3757 -133.1632 -143.1157 -9.3940 3.1688 -0.4534

JOB |

Energies

Energy Value Units
SCF Done: -1037.72678082 Eh
Zero-point correction 0.455324 Eh
Thermal correction to Energy 0.481170 Eh
Thermal correction to Enthalpy 0.482115 Eh
Thermal correction to Gibbs Free Energy 0.394680 Eh
Sum of electronic and zero-point Energies -1037.271457 Eh
Sum of electronic and thermal Energies -1037.245610 Eh
Sum of electronic and thermal Enthalpies -1037.244666 Eh
Sum of electronic and thermal Free Energies -1037.332101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5644 -1.1685 1.1772 3.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0464 -134.7638 -143.0751 -10.2455 4.4630 -0.8907

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