GENERAL INFO

Title: 000151280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 O 5
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: -1303.44535669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5321 -0.5438 0.5917 0.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9751 -159.2638 -176.1527 -4.0580 -4.1863 -0.8769

JOB |

Energies

Energy Value Units
SCF Done: -1303.44526679 Eh
Zero-point correction 0.501033 Eh
Thermal correction to Energy 0.533086 Eh
Thermal correction to Enthalpy 0.534030 Eh
Thermal correction to Gibbs Free Energy 0.432238 Eh
Sum of electronic and zero-point Energies -1302.944233 Eh
Sum of electronic and thermal Energies -1302.912181 Eh
Sum of electronic and thermal Enthalpies -1302.911236 Eh
Sum of electronic and thermal Free Energies -1303.013029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4815 0.6094 0.5713 0.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2319 -158.7183 -176.4301 -5.3070 3.3384 -0.2921

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