GENERAL INFO

Title: 000159232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1205.20107145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1437 -0.7955 0.2842 3.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6033 -128.5379 -153.0947 4.0886 -0.8052 2.3586

JOB |

Energies

Energy Value Units
SCF Done: -1205.20109493 Eh
Zero-point correction 0.392597 Eh
Thermal correction to Energy 0.417670 Eh
Thermal correction to Enthalpy 0.418614 Eh
Thermal correction to Gibbs Free Energy 0.339500 Eh
Sum of electronic and zero-point Energies -1204.808498 Eh
Sum of electronic and thermal Energies -1204.783425 Eh
Sum of electronic and thermal Enthalpies -1204.782481 Eh
Sum of electronic and thermal Free Energies -1204.861594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1952 0.5571 0.2735 3.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9154 -127.8963 -153.2076 3.7038 1.4066 -1.7307

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