GENERAL INFO

Title: 000251574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O3
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: -1188.73154120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6872 -0.3486 2.8501 3.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2525 -146.8161 -155.1856 -5.9855 11.0109 0.6121

JOB |

Energies

Energy Value Units
SCF Done: -1188.73154128 Eh
Zero-point correction 0.458719 Eh
Thermal correction to Energy 0.485223 Eh
Thermal correction to Enthalpy 0.486167 Eh
Thermal correction to Gibbs Free Energy 0.400091 Eh
Sum of electronic and zero-point Energies -1188.272822 Eh
Sum of electronic and thermal Energies -1188.246318 Eh
Sum of electronic and thermal Enthalpies -1188.245374 Eh
Sum of electronic and thermal Free Energies -1188.331451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6678 -0.3685 2.8658 3.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7834 -146.7033 -155.1562 -5.9740 10.2013 0.3612

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