GENERAL INFO

Title: 000261970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N2O4
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: -1191.34742099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 0.1074 2.3548 2.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1952 -166.8491 -157.0713 -5.0989 -1.3950 0.1673

JOB |

Energies

Energy Value Units
SCF Done: -1191.34741410 Eh
Zero-point correction 0.513581 Eh
Thermal correction to Energy 0.544301 Eh
Thermal correction to Enthalpy 0.545245 Eh
Thermal correction to Gibbs Free Energy 0.448446 Eh
Sum of electronic and zero-point Energies -1190.833833 Eh
Sum of electronic and thermal Energies -1190.803113 Eh
Sum of electronic and thermal Enthalpies -1190.802169 Eh
Sum of electronic and thermal Free Energies -1190.898968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -0.0598 -2.3570 2.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2952 -166.7420 -156.1475 5.4972 1.3567 -0.0159

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