GENERAL INFO

Title: 000149883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 5
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: -1258.19446075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 -1.9799 -0.3012 2.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0557 -145.0849 -159.8254 5.9605 6.1296 -6.0560

JOB |

Energies

Energy Value Units
SCF Done: -1258.19435811 Eh
Zero-point correction 0.364508 Eh
Thermal correction to Energy 0.389344 Eh
Thermal correction to Enthalpy 0.390288 Eh
Thermal correction to Gibbs Free Energy 0.306492 Eh
Sum of electronic and zero-point Energies -1257.829850 Eh
Sum of electronic and thermal Energies -1257.805014 Eh
Sum of electronic and thermal Enthalpies -1257.804070 Eh
Sum of electronic and thermal Free Energies -1257.887866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8303 1.7555 -0.6708 2.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6367 -144.4814 -160.9445 7.5585 -6.9455 3.8397

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