GENERAL INFO

Title: 000145060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 1
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: -1000.38729992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2029 -4.6626 -4.9565 7.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2102 -138.6400 -153.4478 -4.1201 -13.3125 -6.5316

JOB |

Energies

Energy Value Units
SCF Done: -1000.38724561 Eh
Zero-point correction 0.441768 Eh
Thermal correction to Energy 0.466792 Eh
Thermal correction to Enthalpy 0.467736 Eh
Thermal correction to Gibbs Free Energy 0.382759 Eh
Sum of electronic and zero-point Energies -999.945478 Eh
Sum of electronic and thermal Energies -999.920454 Eh
Sum of electronic and thermal Enthalpies -999.919509 Eh
Sum of electronic and thermal Free Energies -1000.004487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1663 -3.3870 5.9160 7.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1944 -136.3304 -155.6587 1.4255 -13.4744 2.6025

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