GENERAL INFO

Title: 000206848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O4
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: -1109.35422145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1804 -0.6206 -2.1321 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0321 -139.6440 -157.9811 3.2841 -12.6096 -2.0043

JOB |

Energies

Energy Value Units
SCF Done: -1109.35417894 Eh
Zero-point correction 0.393300 Eh
Thermal correction to Energy 0.417845 Eh
Thermal correction to Enthalpy 0.418789 Eh
Thermal correction to Gibbs Free Energy 0.337550 Eh
Sum of electronic and zero-point Energies -1108.960879 Eh
Sum of electronic and thermal Energies -1108.936334 Eh
Sum of electronic and thermal Enthalpies -1108.935390 Eh
Sum of electronic and thermal Free Energies -1109.016629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1675 -1.1314 1.9314 3.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9022 -147.1823 -150.3290 -11.1911 6.3407 9.1617

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