GENERAL INFO

Title: 000191268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1224.68111427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1085 0.8537 0.0864 0.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8208 -165.2972 -166.0268 -3.7495 -4.4852 9.3372

JOB |

Energies

Energy Value Units
SCF Done: -1224.68098898 Eh
Zero-point correction 0.437047 Eh
Thermal correction to Energy 0.461856 Eh
Thermal correction to Enthalpy 0.462800 Eh
Thermal correction to Gibbs Free Energy 0.379945 Eh
Sum of electronic and zero-point Energies -1224.243942 Eh
Sum of electronic and thermal Energies -1224.219133 Eh
Sum of electronic and thermal Enthalpies -1224.218189 Eh
Sum of electronic and thermal Free Energies -1224.301044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 -0.8543 0.1238 0.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7331 -166.7136 -164.9468 -0.5124 6.1161 -8.9012

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