GENERAL INFO

Title: 000064766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1317.01415757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2671 -4.2728 3.1133 5.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1320 -161.2122 -161.0125 -12.2230 12.0455 -0.9814

JOB |

Energies

Energy Value Units
SCF Done: -1317.01399620 Eh
Zero-point correction 0.451092 Eh
Thermal correction to Energy 0.478247 Eh
Thermal correction to Enthalpy 0.479191 Eh
Thermal correction to Gibbs Free Energy 0.387295 Eh
Sum of electronic and zero-point Energies -1316.562904 Eh
Sum of electronic and thermal Energies -1316.535749 Eh
Sum of electronic and thermal Enthalpies -1316.534805 Eh
Sum of electronic and thermal Free Energies -1316.626701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3687 -4.4275 2.8066 5.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4267 -161.7188 -160.7402 -12.1465 10.7746 -0.9448

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