GENERAL INFO

Title: 000181121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1280.13392728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 -2.7239 3.4006 5.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3880 -157.8788 -171.2573 -11.0557 7.4982 12.0561

JOB |

Energies

Energy Value Units
SCF Done: -1280.13390652 Eh
Zero-point correction 0.383604 Eh
Thermal correction to Energy 0.408772 Eh
Thermal correction to Enthalpy 0.409716 Eh
Thermal correction to Gibbs Free Energy 0.328920 Eh
Sum of electronic and zero-point Energies -1279.750302 Eh
Sum of electronic and thermal Energies -1279.725134 Eh
Sum of electronic and thermal Enthalpies -1279.724190 Eh
Sum of electronic and thermal Free Energies -1279.804986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6431 2.9533 -3.2453 5.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9913 -158.7649 -169.4247 11.9476 -7.2339 12.2868

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