GENERAL INFO

Title: 000289182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O6
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: -1336.95524556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8790 0.8585 7.0748 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8651 -149.6124 -160.6545 -7.0080 -8.9935 3.8571

JOB |

Energies

Energy Value Units
SCF Done: -1336.95528027 Eh
Zero-point correction 0.437428 Eh
Thermal correction to Energy 0.465937 Eh
Thermal correction to Enthalpy 0.466881 Eh
Thermal correction to Gibbs Free Energy 0.373294 Eh
Sum of electronic and zero-point Energies -1336.517853 Eh
Sum of electronic and thermal Energies -1336.489343 Eh
Sum of electronic and thermal Enthalpies -1336.488399 Eh
Sum of electronic and thermal Free Energies -1336.581987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1251 5.4096 3.5772 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0411 -148.9216 -157.7758 1.2304 -1.4073 -6.0626

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