GENERAL INFO

Title: 000291360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.613265528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1449 -3.7460 1.2376 7.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3632 -95.6065 -98.0992 18.5733 -2.3453 -1.3351

JOB |

Energies

Energy Value Units
SCF Done: -709.613318433 Eh
Zero-point correction 0.258949 Eh
Thermal correction to Energy 0.274147 Eh
Thermal correction to Enthalpy 0.275091 Eh
Thermal correction to Gibbs Free Energy 0.215523 Eh
Sum of electronic and zero-point Energies -709.354369 Eh
Sum of electronic and thermal Energies -709.339171 Eh
Sum of electronic and thermal Enthalpies -709.338227 Eh
Sum of electronic and thermal Free Energies -709.397795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2085 3.8440 0.0843 7.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6513 -95.1773 -98.9115 -18.6876 -3.1503 -2.6308

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