GENERAL INFO

Title: 000039818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1169.33582923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1023 -1.0243 2.5753 2.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4980 -150.3299 -158.3640 -7.4262 6.4774 9.1574

JOB |

Energies

Energy Value Units
SCF Done: -1169.33581075 Eh
Zero-point correction 0.415404 Eh
Thermal correction to Energy 0.440255 Eh
Thermal correction to Enthalpy 0.441199 Eh
Thermal correction to Gibbs Free Energy 0.356964 Eh
Sum of electronic and zero-point Energies -1168.920407 Eh
Sum of electronic and thermal Energies -1168.895556 Eh
Sum of electronic and thermal Enthalpies -1168.894612 Eh
Sum of electronic and thermal Free Energies -1168.978846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 2.6993 -0.6352 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3875 -164.7932 -144.9497 7.2942 1.7595 0.6725

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