GENERAL INFO

Title: 000152559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 2
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: -1150.50161719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3510 1.1126 -0.6897 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0320 -152.2352 -164.1067 25.6448 -7.5129 -0.6587

JOB |

Energies

Energy Value Units
SCF Done: -1150.50160174 Eh
Zero-point correction 0.439062 Eh
Thermal correction to Energy 0.464266 Eh
Thermal correction to Enthalpy 0.465210 Eh
Thermal correction to Gibbs Free Energy 0.381482 Eh
Sum of electronic and zero-point Energies -1150.062540 Eh
Sum of electronic and thermal Energies -1150.037336 Eh
Sum of electronic and thermal Enthalpies -1150.036392 Eh
Sum of electronic and thermal Free Energies -1150.120120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3041 1.3989 -0.3917 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7617 -154.7986 -163.8188 24.9830 -5.1500 0.5013

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