GENERAL INFO

Title: 000277256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O2
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: -1150.50714126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8427 5.0137 2.5217 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5817 -166.7633 -154.8281 1.1185 -6.4717 7.4266

JOB |

Energies

Energy Value Units
SCF Done: -1150.50702282 Eh
Zero-point correction 0.438167 Eh
Thermal correction to Energy 0.464093 Eh
Thermal correction to Enthalpy 0.465037 Eh
Thermal correction to Gibbs Free Energy 0.377318 Eh
Sum of electronic and zero-point Energies -1150.068856 Eh
Sum of electronic and thermal Energies -1150.042930 Eh
Sum of electronic and thermal Enthalpies -1150.041986 Eh
Sum of electronic and thermal Free Energies -1150.129705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 4.9139 2.8350 5.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8036 -167.2096 -154.2588 -4.0034 -4.8845 7.6691

Report data Creative Commons License
This HTML file Creative Commons License