GENERAL INFO

Title: 000209998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.45043210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9703 0.6223 -3.3804 3.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5337 -147.9009 -147.5332 0.7385 -5.5729 -6.5345

JOB |

Energies

Energy Value Units
SCF Done: -1133.45033262 Eh
Zero-point correction 0.441434 Eh
Thermal correction to Energy 0.466173 Eh
Thermal correction to Enthalpy 0.467117 Eh
Thermal correction to Gibbs Free Energy 0.383155 Eh
Sum of electronic and zero-point Energies -1133.008898 Eh
Sum of electronic and thermal Energies -1132.984160 Eh
Sum of electronic and thermal Enthalpies -1132.983216 Eh
Sum of electronic and thermal Free Energies -1133.067178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 -0.8949 3.2556 3.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1905 -146.6050 -149.6783 -1.2296 4.7708 -6.4346

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