GENERAL INFO

Title: 000141499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73310
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: -945.113697101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6174 -0.0473 -0.0113 1.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5688 -140.4444 -134.5770 -7.1567 5.3458 -5.6211

JOB |

Energies

Energy Value Units
SCF Done: -945.113658961 Eh
Zero-point correction 0.424766 Eh
Thermal correction to Energy 0.448079 Eh
Thermal correction to Enthalpy 0.449023 Eh
Thermal correction to Gibbs Free Energy 0.368576 Eh
Sum of electronic and zero-point Energies -944.688893 Eh
Sum of electronic and thermal Energies -944.665580 Eh
Sum of electronic and thermal Enthalpies -944.664636 Eh
Sum of electronic and thermal Free Energies -944.745083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6182 -0.0251 0.0048 1.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6768 -132.9341 -142.1163 -9.0115 1.2055 -4.5673

Report data Creative Commons License
This HTML file Creative Commons License