GENERAL INFO

Title: 000073337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44320
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: -1130.48333523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8463 5.2293 0.8763 10.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0759 -85.7799 -142.3039 2.2926 2.2935 -0.8092

JOB |

Energies

Energy Value Units
SCF Done: -1130.48342975 Eh
Zero-point correction 0.405350 Eh
Thermal correction to Energy 0.428407 Eh
Thermal correction to Enthalpy 0.429351 Eh
Thermal correction to Gibbs Free Energy 0.355548 Eh
Sum of electronic and zero-point Energies -1130.078080 Eh
Sum of electronic and thermal Energies -1130.055023 Eh
Sum of electronic and thermal Enthalpies -1130.054079 Eh
Sum of electronic and thermal Free Energies -1130.127882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8180 -6.9482 -0.7947 10.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6181 -83.4227 -142.3502 -7.1232 -0.2704 -0.0212

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