GENERAL INFO

Title: 000157654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94959
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: -1169.37631377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3293 4.4001 2.2063 4.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2303 -139.6729 -155.1835 0.4677 -0.5712 -10.2857

JOB |

Energies

Energy Value Units
SCF Done: -1169.37632549 Eh
Zero-point correction 0.414522 Eh
Thermal correction to Energy 0.441048 Eh
Thermal correction to Enthalpy 0.441992 Eh
Thermal correction to Gibbs Free Energy 0.355369 Eh
Sum of electronic and zero-point Energies -1168.961804 Eh
Sum of electronic and thermal Energies -1168.935277 Eh
Sum of electronic and thermal Enthalpies -1168.934333 Eh
Sum of electronic and thermal Free Energies -1169.020957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6909 3.9387 2.8895 4.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3712 -137.1212 -158.1459 1.0732 1.0959 -7.2537

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