GENERAL INFO

Title: 000148807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 3 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: -1245.47239407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8835 3.2301 -1.1284 3.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6656 -166.9142 -152.6449 3.9255 -8.6678 3.5560

JOB |

Energies

Energy Value Units
SCF Done: -1245.47239607 Eh
Zero-point correction 0.505565 Eh
Thermal correction to Energy 0.534992 Eh
Thermal correction to Enthalpy 0.535936 Eh
Thermal correction to Gibbs Free Energy 0.445603 Eh
Sum of electronic and zero-point Energies -1244.966831 Eh
Sum of electronic and thermal Energies -1244.937404 Eh
Sum of electronic and thermal Enthalpies -1244.936460 Eh
Sum of electronic and thermal Free Energies -1245.026794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2641 3.1542 0.4251 3.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5240 -169.8542 -152.8834 9.6157 -7.4021 -2.7246

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