GENERAL INFO

Title: 000182680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 1 O 4
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: -1208.93342259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2034 7.5636 -1.1280 10.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0044 -114.7435 -149.3996 24.5142 0.6222 -2.2803

JOB |

Energies

Energy Value Units
SCF Done: -1208.93354923 Eh
Zero-point correction 0.458802 Eh
Thermal correction to Energy 0.485023 Eh
Thermal correction to Enthalpy 0.485968 Eh
Thermal correction to Gibbs Free Energy 0.404003 Eh
Sum of electronic and zero-point Energies -1208.474748 Eh
Sum of electronic and thermal Energies -1208.448526 Eh
Sum of electronic and thermal Enthalpies -1208.447582 Eh
Sum of electronic and thermal Free Energies -1208.529546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3640 -7.4174 0.7094 10.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9687 -117.1060 -149.1961 -20.0412 -4.8121 -0.4689

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