GENERAL INFO

Title: 000054695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34679
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: -1169.29123611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2444 0.0395 -4.4086 4.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5357 -131.6146 -154.1874 18.7610 4.2154 0.4634

JOB |

Energies

Energy Value Units
SCF Done: -1169.29125464 Eh
Zero-point correction 0.415360 Eh
Thermal correction to Energy 0.441633 Eh
Thermal correction to Enthalpy 0.442577 Eh
Thermal correction to Gibbs Free Energy 0.356271 Eh
Sum of electronic and zero-point Energies -1168.875894 Eh
Sum of electronic and thermal Energies -1168.849621 Eh
Sum of electronic and thermal Enthalpies -1168.848677 Eh
Sum of electronic and thermal Free Energies -1168.934984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2665 0.3904 -4.3842 4.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8473 -131.3961 -154.6131 18.9364 -2.3070 1.7743

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