GENERAL INFO

Title: 000121089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1134.82649239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5088 -1.3379 -1.7033 4.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4448 -147.4296 -147.1568 -1.8947 -7.8066 -9.2594

JOB |

Energies

Energy Value Units
SCF Done: -1134.82640605 Eh
Zero-point correction 0.471837 Eh
Thermal correction to Energy 0.501074 Eh
Thermal correction to Enthalpy 0.502018 Eh
Thermal correction to Gibbs Free Energy 0.410074 Eh
Sum of electronic and zero-point Energies -1134.354569 Eh
Sum of electronic and thermal Energies -1134.325332 Eh
Sum of electronic and thermal Enthalpies -1134.324388 Eh
Sum of electronic and thermal Free Energies -1134.416332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2124 1.6767 -1.9685 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5728 -150.7196 -146.2729 -1.7537 8.3180 8.7871

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