GENERAL INFO

Title: 000183471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 5
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: -1206.33771698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6227 -4.8958 -0.2982 7.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4549 -163.0187 -148.6780 6.6895 -0.8016 -7.3085

JOB |

Energies

Energy Value Units
SCF Done: -1206.33772484 Eh
Zero-point correction 0.414538 Eh
Thermal correction to Energy 0.440426 Eh
Thermal correction to Enthalpy 0.441370 Eh
Thermal correction to Gibbs Free Energy 0.357634 Eh
Sum of electronic and zero-point Energies -1205.923187 Eh
Sum of electronic and thermal Energies -1205.897299 Eh
Sum of electronic and thermal Enthalpies -1205.896354 Eh
Sum of electronic and thermal Free Energies -1205.980091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1234 -4.2363 0.4769 7.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3087 -165.2745 -147.2159 0.2530 -4.7692 -6.4937

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