GENERAL INFO

Title: 000222961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO
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: -1023.61371912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8477 -0.0675 -1.4349 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6505 -158.0092 -141.5766 -7.4036 -12.6414 4.2485

JOB |

Energies

Energy Value Units
SCF Done: -1023.61373099 Eh
Zero-point correction 0.483576 Eh
Thermal correction to Energy 0.509124 Eh
Thermal correction to Enthalpy 0.510068 Eh
Thermal correction to Gibbs Free Energy 0.425954 Eh
Sum of electronic and zero-point Energies -1023.130155 Eh
Sum of electronic and thermal Energies -1023.104607 Eh
Sum of electronic and thermal Enthalpies -1023.103663 Eh
Sum of electronic and thermal Free Energies -1023.187777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8367 0.0717 -1.4563 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4825 -158.1636 -141.7380 -7.0839 12.6082 -3.9795

Report data Creative Commons License
This HTML file Creative Commons License