GENERAL INFO

Title: 000039152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1281.73881277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6783 -1.7148 2.2891 13.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8766 -109.8172 -147.0238 -38.6050 18.9207 -19.4808

JOB |

Energies

Energy Value Units
SCF Done: -1281.73875080 Eh
Zero-point correction 0.417577 Eh
Thermal correction to Energy 0.444471 Eh
Thermal correction to Enthalpy 0.445415 Eh
Thermal correction to Gibbs Free Energy 0.359077 Eh
Sum of electronic and zero-point Energies -1281.321174 Eh
Sum of electronic and thermal Energies -1281.294280 Eh
Sum of electronic and thermal Enthalpies -1281.293336 Eh
Sum of electronic and thermal Free Energies -1281.379674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5364 -7.6342 -1.0830 13.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4394 -123.3985 -154.0446 -24.0990 -6.5683 -3.1327

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