GENERAL INFO

Title: 000048124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1093.01001869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8365 -0.2022 2.2593 2.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9842 -136.1743 -150.5906 -4.5535 -5.4720 -2.9121

JOB |

Energies

Energy Value Units
SCF Done: -1093.01000802 Eh
Zero-point correction 0.394215 Eh
Thermal correction to Energy 0.416109 Eh
Thermal correction to Enthalpy 0.417054 Eh
Thermal correction to Gibbs Free Energy 0.339744 Eh
Sum of electronic and zero-point Energies -1092.615793 Eh
Sum of electronic and thermal Energies -1092.593899 Eh
Sum of electronic and thermal Enthalpies -1092.592954 Eh
Sum of electronic and thermal Free Energies -1092.670264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8021 -0.2431 -2.2679 2.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8823 -135.9574 -150.4334 4.2613 -6.1749 2.4214

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