GENERAL INFO

Title: 000246949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O2
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: -1151.62556507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2927 1.7186 -4.4496 4.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3140 -159.7391 -155.0427 4.2955 -11.9072 -2.9404

JOB |

Energies

Energy Value Units
SCF Done: -1151.62553931 Eh
Zero-point correction 0.462020 Eh
Thermal correction to Energy 0.486923 Eh
Thermal correction to Enthalpy 0.487867 Eh
Thermal correction to Gibbs Free Energy 0.404665 Eh
Sum of electronic and zero-point Energies -1151.163520 Eh
Sum of electronic and thermal Energies -1151.138617 Eh
Sum of electronic and thermal Enthalpies -1151.137672 Eh
Sum of electronic and thermal Free Energies -1151.220874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5104 0.5604 4.0275 4.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1585 -162.0155 -156.0617 6.7130 2.3158 10.5745

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