GENERAL INFO

Title: 000162663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1320.74916962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2534 -0.7053 -3.4939 4.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6984 -165.5450 -153.3662 -10.2650 -4.9413 -8.9845

JOB |

Energies

Energy Value Units
SCF Done: -1320.74907769 Eh
Zero-point correction 0.446158 Eh
Thermal correction to Energy 0.474396 Eh
Thermal correction to Enthalpy 0.475341 Eh
Thermal correction to Gibbs Free Energy 0.389001 Eh
Sum of electronic and zero-point Energies -1320.302920 Eh
Sum of electronic and thermal Energies -1320.274681 Eh
Sum of electronic and thermal Enthalpies -1320.273737 Eh
Sum of electronic and thermal Free Energies -1320.360076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8608 -0.7223 -3.0112 4.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4880 -164.5665 -151.0921 -11.9190 -3.1484 -5.5411

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