GENERAL INFO

Title: 000158107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97240
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: -1206.33401711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3204 -1.9013 -0.8554 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1919 -139.2858 -148.9351 12.1015 1.5199 3.2939

JOB |

Energies

Energy Value Units
SCF Done: -1206.33409004 Eh
Zero-point correction 0.417458 Eh
Thermal correction to Energy 0.440317 Eh
Thermal correction to Enthalpy 0.441261 Eh
Thermal correction to Gibbs Free Energy 0.366514 Eh
Sum of electronic and zero-point Energies -1205.916632 Eh
Sum of electronic and thermal Energies -1205.893773 Eh
Sum of electronic and thermal Enthalpies -1205.892829 Eh
Sum of electronic and thermal Free Energies -1205.967576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2157 -2.0095 -0.7623 2.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4772 -140.6632 -149.1584 12.7614 1.1525 3.0403

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