GENERAL INFO

Title: 000009004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1172.06791258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9367 -3.1718 -0.1444 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7119 -135.5962 -140.7255 4.8087 5.8056 -0.8214

JOB |

Energies

Energy Value Units
SCF Done: -1172.06782453 Eh
Zero-point correction 0.477463 Eh
Thermal correction to Energy 0.503023 Eh
Thermal correction to Enthalpy 0.503967 Eh
Thermal correction to Gibbs Free Energy 0.419397 Eh
Sum of electronic and zero-point Energies -1171.590362 Eh
Sum of electronic and thermal Energies -1171.564802 Eh
Sum of electronic and thermal Enthalpies -1171.563857 Eh
Sum of electronic and thermal Free Energies -1171.648427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2897 2.7250 -0.1983 6.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9425 -136.7637 -140.9737 -2.6335 -1.1288 -1.9458

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