GENERAL INFO

Title: 000166983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 6
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: -1358.81630568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 0.3111 0.9421 0.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1384 -159.1124 -161.8395 6.2833 4.3501 5.0016

JOB |

Energies

Energy Value Units
SCF Done: -1358.81628279 Eh
Zero-point correction 0.452087 Eh
Thermal correction to Energy 0.481065 Eh
Thermal correction to Enthalpy 0.482009 Eh
Thermal correction to Gibbs Free Energy 0.393298 Eh
Sum of electronic and zero-point Energies -1358.364196 Eh
Sum of electronic and thermal Energies -1358.335218 Eh
Sum of electronic and thermal Enthalpies -1358.334273 Eh
Sum of electronic and thermal Free Energies -1358.422985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0439 -0.2871 0.9497 0.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2416 -159.2449 -161.6266 6.1729 -4.4372 -5.0813

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