GENERAL INFO

Title: 000184089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -1131.34493279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0867 0.1931 -3.0932 4.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5074 -157.4603 -148.5436 -8.4082 1.8052 -3.3588

JOB |

Energies

Energy Value Units
SCF Done: -1131.34488746 Eh
Zero-point correction 0.417260 Eh
Thermal correction to Energy 0.438171 Eh
Thermal correction to Enthalpy 0.439115 Eh
Thermal correction to Gibbs Free Energy 0.366910 Eh
Sum of electronic and zero-point Energies -1130.927627 Eh
Sum of electronic and thermal Energies -1130.906717 Eh
Sum of electronic and thermal Enthalpies -1130.905772 Eh
Sum of electronic and thermal Free Energies -1130.977978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0937 1.8723 -2.4628 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9500 -151.3950 -154.9739 -7.5288 -2.8891 -5.5644

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