GENERAL INFO

Title: 000031786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 2
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: -1058.31006116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7267 0.1912 -0.4256 1.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1450 -141.4068 -144.2114 1.4474 -0.6715 2.0996

JOB |

Energies

Energy Value Units
SCF Done: -1058.31007925 Eh
Zero-point correction 0.439007 Eh
Thermal correction to Energy 0.461693 Eh
Thermal correction to Enthalpy 0.462638 Eh
Thermal correction to Gibbs Free Energy 0.386906 Eh
Sum of electronic and zero-point Energies -1057.871072 Eh
Sum of electronic and thermal Energies -1057.848386 Eh
Sum of electronic and thermal Enthalpies -1057.847442 Eh
Sum of electronic and thermal Free Energies -1057.923174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7322 0.0344 0.4465 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8701 -141.0101 -144.3877 -1.2287 -0.9371 -1.8830

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