GENERAL INFO

Title: 000004680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1128.85372983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7816 -1.1445 -1.7714 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9049 -140.8814 -136.1906 -17.2340 -4.4826 7.3705

JOB |

Energies

Energy Value Units
SCF Done: -1128.85371900 Eh
Zero-point correction 0.364273 Eh
Thermal correction to Energy 0.388797 Eh
Thermal correction to Enthalpy 0.389741 Eh
Thermal correction to Gibbs Free Energy 0.307089 Eh
Sum of electronic and zero-point Energies -1128.489446 Eh
Sum of electronic and thermal Energies -1128.464922 Eh
Sum of electronic and thermal Enthalpies -1128.463978 Eh
Sum of electronic and thermal Free Energies -1128.546630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7481 1.9190 1.0384 5.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1784 -134.6901 -143.2427 17.4275 -3.4263 6.2945

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