GENERAL INFO

Title: 000073397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1170.47618829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8607 -1.3168 -0.6466 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6757 -128.4117 -150.4750 3.4798 9.4860 2.2938

JOB |

Energies

Energy Value Units
SCF Done: -1170.47619328 Eh
Zero-point correction 0.436987 Eh
Thermal correction to Energy 0.463959 Eh
Thermal correction to Enthalpy 0.464904 Eh
Thermal correction to Gibbs Free Energy 0.378225 Eh
Sum of electronic and zero-point Energies -1170.039207 Eh
Sum of electronic and thermal Energies -1170.012234 Eh
Sum of electronic and thermal Enthalpies -1170.011290 Eh
Sum of electronic and thermal Free Energies -1170.097968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7398 -1.4684 0.6534 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0984 -128.7993 -151.6552 -5.9816 9.7781 -0.0487

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