GENERAL INFO

Title: 000065793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1355.07561076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2717 -8.4899 0.5605 10.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2358 -169.3733 -170.1379 -1.0258 -4.3934 -1.0026

JOB |

Energies

Energy Value Units
SCF Done: -1355.07557528 Eh
Zero-point correction 0.458239 Eh
Thermal correction to Energy 0.484419 Eh
Thermal correction to Enthalpy 0.485364 Eh
Thermal correction to Gibbs Free Energy 0.399522 Eh
Sum of electronic and zero-point Energies -1354.617337 Eh
Sum of electronic and thermal Energies -1354.591156 Eh
Sum of electronic and thermal Enthalpies -1354.590212 Eh
Sum of electronic and thermal Free Energies -1354.676053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2425 8.5265 0.0587 10.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8403 -168.3858 -170.2038 -0.1712 4.6931 1.4713

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