GENERAL INFO

Title: 000028070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 4
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: -1111.59171759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2374 -5.2897 2.1404 5.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5514 -144.2254 -141.2052 -2.7286 -0.1935 4.7593

JOB |

Energies

Energy Value Units
SCF Done: -1111.59172325 Eh
Zero-point correction 0.436486 Eh
Thermal correction to Energy 0.462688 Eh
Thermal correction to Enthalpy 0.463632 Eh
Thermal correction to Gibbs Free Energy 0.377489 Eh
Sum of electronic and zero-point Energies -1111.155237 Eh
Sum of electronic and thermal Energies -1111.129036 Eh
Sum of electronic and thermal Enthalpies -1111.128091 Eh
Sum of electronic and thermal Free Energies -1111.214234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2459 5.2913 -2.1317 5.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8056 -143.9988 -141.2671 3.1406 -0.0114 4.8645

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