GENERAL INFO

Title: 000189293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -945.098582431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 1.3317 -0.1302 1.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5525 -147.0570 -128.0639 15.8598 1.6201 2.5552

JOB |

Energies

Energy Value Units
SCF Done: -945.098414731 Eh
Zero-point correction 0.429522 Eh
Thermal correction to Energy 0.450619 Eh
Thermal correction to Enthalpy 0.451563 Eh
Thermal correction to Gibbs Free Energy 0.373450 Eh
Sum of electronic and zero-point Energies -944.668893 Eh
Sum of electronic and thermal Energies -944.647796 Eh
Sum of electronic and thermal Enthalpies -944.646852 Eh
Sum of electronic and thermal Free Energies -944.724965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9213 -1.3205 0.1300 1.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4350 -146.8870 -127.8442 14.8868 -4.6964 1.1983

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