GENERAL INFO

Title: 000050842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.35494337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5470 1.4077 0.4801 1.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0944 -141.4360 -149.0116 3.2253 13.9254 -5.2598

JOB |

Energies

Energy Value Units
SCF Done: -1074.35481734 Eh
Zero-point correction 0.425274 Eh
Thermal correction to Energy 0.449107 Eh
Thermal correction to Enthalpy 0.450051 Eh
Thermal correction to Gibbs Free Energy 0.369872 Eh
Sum of electronic and zero-point Energies -1073.929544 Eh
Sum of electronic and thermal Energies -1073.905710 Eh
Sum of electronic and thermal Enthalpies -1073.904766 Eh
Sum of electronic and thermal Free Energies -1073.984945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6910 1.2711 -0.6447 1.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8592 -140.1582 -150.6454 0.3780 13.1888 5.5230

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