GENERAL INFO

Title: 000178748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 1
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: -1075.38580758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5211 3.3022 0.6153 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4438 -149.1320 -159.6429 6.3250 2.3531 -2.0040

JOB |

Energies

Energy Value Units
SCF Done: -1075.38580040 Eh
Zero-point correction 0.439716 Eh
Thermal correction to Energy 0.461325 Eh
Thermal correction to Enthalpy 0.462269 Eh
Thermal correction to Gibbs Free Energy 0.388169 Eh
Sum of electronic and zero-point Energies -1074.946084 Eh
Sum of electronic and thermal Energies -1074.924476 Eh
Sum of electronic and thermal Enthalpies -1074.923531 Eh
Sum of electronic and thermal Free Energies -1074.997631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5042 -3.3334 0.4741 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0119 -149.3897 -159.4590 5.7420 -1.9438 2.4811

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