GENERAL INFO

Title: 000050383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1186.31040962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4903 0.2015 0.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7158 -145.9878 -164.1988 0.0020 0.0003 -3.8036

JOB |

Energies

Energy Value Units
SCF Done: -1186.31042583 Eh
Zero-point correction 0.416813 Eh
Thermal correction to Energy 0.439818 Eh
Thermal correction to Enthalpy 0.440762 Eh
Thermal correction to Gibbs Free Energy 0.364586 Eh
Sum of electronic and zero-point Energies -1185.893613 Eh
Sum of electronic and thermal Energies -1185.870608 Eh
Sum of electronic and thermal Enthalpies -1185.869664 Eh
Sum of electronic and thermal Free Energies -1185.945840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4843 0.2171 0.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7168 -145.7211 -164.4261 -0.0001 -0.0002 3.2093

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