GENERAL INFO

Title: 000105010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 3
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: -1188.75117529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4298 -0.0776 -3.5078 4.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3062 -148.0445 -155.5070 1.9154 10.6825 -12.2546

JOB |

Energies

Energy Value Units
SCF Done: -1188.75115785 Eh
Zero-point correction 0.451742 Eh
Thermal correction to Energy 0.481174 Eh
Thermal correction to Enthalpy 0.482118 Eh
Thermal correction to Gibbs Free Energy 0.389032 Eh
Sum of electronic and zero-point Energies -1188.299415 Eh
Sum of electronic and thermal Energies -1188.269984 Eh
Sum of electronic and thermal Enthalpies -1188.269040 Eh
Sum of electronic and thermal Free Energies -1188.362126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5875 -1.5494 2.9671 4.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6338 -145.1708 -155.9943 4.2456 -12.3995 -6.9455

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