GENERAL INFO

Title: 000149108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1147.11846203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9142 -2.3344 1.0206 3.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6012 -148.4729 -146.6842 -1.3424 7.1953 -4.0229

JOB |

Energies

Energy Value Units
SCF Done: -1147.11846630 Eh
Zero-point correction 0.386317 Eh
Thermal correction to Energy 0.409177 Eh
Thermal correction to Enthalpy 0.410121 Eh
Thermal correction to Gibbs Free Energy 0.333064 Eh
Sum of electronic and zero-point Energies -1146.732149 Eh
Sum of electronic and thermal Energies -1146.709289 Eh
Sum of electronic and thermal Enthalpies -1146.708345 Eh
Sum of electronic and thermal Free Energies -1146.785402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9060 -2.2827 1.1521 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8698 -148.9609 -146.2033 -0.4515 7.2054 -3.9012

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