GENERAL INFO

Title: 000296704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO
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: -1017.60390050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0430 1.8281 2.9073 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7743 -138.3102 -133.6450 -0.1182 -2.5623 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1017.60393671 Eh
Zero-point correction 0.370508 Eh
Thermal correction to Energy 0.391715 Eh
Thermal correction to Enthalpy 0.392660 Eh
Thermal correction to Gibbs Free Energy 0.316699 Eh
Sum of electronic and zero-point Energies -1017.233429 Eh
Sum of electronic and thermal Energies -1017.212221 Eh
Sum of electronic and thermal Enthalpies -1017.211277 Eh
Sum of electronic and thermal Free Energies -1017.287238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4259 1.5374 -3.4016 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1286 -137.2897 -134.0088 -1.4980 -2.1788 1.5588

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