GENERAL INFO

Title: 000112646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87976
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: -1073.33159742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 -2.2696 0.5860 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6597 -127.2210 -143.4340 -4.6532 -3.2150 -13.4180

JOB |

Energies

Energy Value Units
SCF Done: -1073.33163828 Eh
Zero-point correction 0.403173 Eh
Thermal correction to Energy 0.426012 Eh
Thermal correction to Enthalpy 0.426956 Eh
Thermal correction to Gibbs Free Energy 0.349566 Eh
Sum of electronic and zero-point Energies -1072.928465 Eh
Sum of electronic and thermal Energies -1072.905626 Eh
Sum of electronic and thermal Enthalpies -1072.904682 Eh
Sum of electronic and thermal Free Energies -1072.982072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7507 1.9805 0.2517 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2865 -120.1341 -151.1174 0.3120 -1.0138 -2.1851

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