GENERAL INFO

Title: 000057826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35790
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: -1188.74900138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7746 4.1367 -1.5356 5.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8890 -157.3201 -165.3933 -13.8044 17.0813 -3.5966

JOB |

Energies

Energy Value Units
SCF Done: -1188.74898356 Eh
Zero-point correction 0.459462 Eh
Thermal correction to Energy 0.485876 Eh
Thermal correction to Enthalpy 0.486820 Eh
Thermal correction to Gibbs Free Energy 0.396295 Eh
Sum of electronic and zero-point Energies -1188.289522 Eh
Sum of electronic and thermal Energies -1188.263108 Eh
Sum of electronic and thermal Enthalpies -1188.262163 Eh
Sum of electronic and thermal Free Energies -1188.352688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1189 4.0410 1.0488 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6519 -158.6886 -166.4949 12.0901 15.0004 1.1104

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