GENERAL INFO

Title: 000288873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO
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: -980.790831379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8104 -0.4895 0.0491 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5989 -138.7068 -134.1929 0.2044 -2.1679 -1.5811

JOB |

Energies

Energy Value Units
SCF Done: -980.790826285 Eh
Zero-point correction 0.391691 Eh
Thermal correction to Energy 0.411847 Eh
Thermal correction to Enthalpy 0.412792 Eh
Thermal correction to Gibbs Free Energy 0.341853 Eh
Sum of electronic and zero-point Energies -980.399136 Eh
Sum of electronic and thermal Energies -980.378979 Eh
Sum of electronic and thermal Enthalpies -980.378035 Eh
Sum of electronic and thermal Free Energies -980.448973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8318 -0.4039 0.0431 1.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9734 -138.5766 -134.3505 -0.0515 -2.1881 -1.7360

Report data Creative Commons License
This HTML file Creative Commons License