GENERAL INFO

Title: 000057896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35681
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: -1036.53735416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8486 0.4655 2.7674 5.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8661 -146.6744 -139.9338 -5.9740 -3.9711 2.0251

JOB |

Energies

Energy Value Units
SCF Done: -1036.53729887 Eh
Zero-point correction 0.435832 Eh
Thermal correction to Energy 0.459328 Eh
Thermal correction to Enthalpy 0.460272 Eh
Thermal correction to Gibbs Free Energy 0.380181 Eh
Sum of electronic and zero-point Energies -1036.101467 Eh
Sum of electronic and thermal Energies -1036.077971 Eh
Sum of electronic and thermal Enthalpies -1036.077027 Eh
Sum of electronic and thermal Free Energies -1036.157117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8505 0.7280 2.7056 5.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3479 -146.2400 -140.5650 -6.3668 -3.3094 2.5645

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