GENERAL INFO

Title: 000214089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: -1060.68089404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7104 2.2260 1.5691 3.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6043 -138.0223 -145.9443 -1.6181 -1.7911 -2.7633

JOB |

Energies

Energy Value Units
SCF Done: -1060.68085377 Eh
Zero-point correction 0.480030 Eh
Thermal correction to Energy 0.506556 Eh
Thermal correction to Enthalpy 0.507500 Eh
Thermal correction to Gibbs Free Energy 0.419732 Eh
Sum of electronic and zero-point Energies -1060.200824 Eh
Sum of electronic and thermal Energies -1060.174298 Eh
Sum of electronic and thermal Enthalpies -1060.173354 Eh
Sum of electronic and thermal Free Energies -1060.261122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4020 -2.2472 1.8264 3.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4339 -138.4656 -146.5140 -3.3363 2.0142 2.2258

Report data Creative Commons License
This HTML file Creative Commons License