GENERAL INFO

Title: 000001240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1038
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: -945.113184023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1770 0.2310 0.6016 1.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1888 -128.4964 -146.0175 -7.5604 2.9111 2.8530

JOB |

Energies

Energy Value Units
SCF Done: -945.113221865 Eh
Zero-point correction 0.428926 Eh
Thermal correction to Energy 0.451158 Eh
Thermal correction to Enthalpy 0.452102 Eh
Thermal correction to Gibbs Free Energy 0.374484 Eh
Sum of electronic and zero-point Energies -944.684295 Eh
Sum of electronic and thermal Energies -944.662064 Eh
Sum of electronic and thermal Enthalpies -944.661119 Eh
Sum of electronic and thermal Free Energies -944.738738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1819 0.2608 -0.5792 1.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1044 -128.2720 -146.2893 7.4729 3.1364 -1.9457

Report data Creative Commons License
This HTML file Creative Commons License