GENERAL INFO

Title: 000126319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.34189628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8276 2.6715 -0.7914 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0095 -112.1023 -154.4235 2.9678 10.2603 -12.4035

JOB |

Energies

Energy Value Units
SCF Done: -1073.34192394 Eh
Zero-point correction 0.402921 Eh
Thermal correction to Energy 0.425816 Eh
Thermal correction to Enthalpy 0.426760 Eh
Thermal correction to Gibbs Free Energy 0.348891 Eh
Sum of electronic and zero-point Energies -1072.939003 Eh
Sum of electronic and thermal Energies -1072.916108 Eh
Sum of electronic and thermal Enthalpies -1072.915164 Eh
Sum of electronic and thermal Free Energies -1072.993033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2959 2.4571 -0.0469 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5328 -108.9266 -158.5558 -4.1940 1.7308 -0.3532

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