GENERAL INFO

Title: 000155790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.47304569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1062 5.6265 1.3096 10.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0243 -96.0325 -143.9505 6.6554 -0.0429 1.7409

JOB |

Energies

Energy Value Units
SCF Done: -1130.47306155 Eh
Zero-point correction 0.404640 Eh
Thermal correction to Energy 0.427916 Eh
Thermal correction to Enthalpy 0.428861 Eh
Thermal correction to Gibbs Free Energy 0.354639 Eh
Sum of electronic and zero-point Energies -1130.068422 Eh
Sum of electronic and thermal Energies -1130.045145 Eh
Sum of electronic and thermal Enthalpies -1130.044201 Eh
Sum of electronic and thermal Free Energies -1130.118423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0140 -5.7208 -1.4897 10.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8563 -96.0672 -143.1036 -5.0242 0.8788 -3.1108

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