GENERAL INFO

Title: 000003937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 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: -1357.49570073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3824 -2.0909 -4.0250 6.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5969 -161.3457 -167.9404 -2.2888 -16.2593 -5.0716

JOB |

Energies

Energy Value Units
SCF Done: -1357.49566846 Eh
Zero-point correction 0.499278 Eh
Thermal correction to Energy 0.530489 Eh
Thermal correction to Enthalpy 0.531434 Eh
Thermal correction to Gibbs Free Energy 0.429176 Eh
Sum of electronic and zero-point Energies -1356.996391 Eh
Sum of electronic and thermal Energies -1356.965179 Eh
Sum of electronic and thermal Enthalpies -1356.964235 Eh
Sum of electronic and thermal Free Energies -1357.066492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3762 -2.1355 4.0084 6.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3931 -160.9400 -168.6004 2.2456 -15.6521 4.6479

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