GENERAL INFO

Title: 000058458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1075.54526557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2428 -0.3421 1.6827 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1783 -140.8415 -147.4133 4.9447 -2.8221 1.4801

JOB |

Energies

Energy Value Units
SCF Done: -1075.54526878 Eh
Zero-point correction 0.446719 Eh
Thermal correction to Energy 0.472741 Eh
Thermal correction to Enthalpy 0.473685 Eh
Thermal correction to Gibbs Free Energy 0.386299 Eh
Sum of electronic and zero-point Energies -1075.098549 Eh
Sum of electronic and thermal Energies -1075.072528 Eh
Sum of electronic and thermal Enthalpies -1075.071584 Eh
Sum of electronic and thermal Free Energies -1075.158970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1164 1.1048 -1.4239 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2472 -143.7985 -145.6755 -4.7872 0.1008 3.2083

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