GENERAL INFO

Title: 000241245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.743181759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6518 -1.7456 -0.6467 4.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0520 -97.2462 -109.6433 7.2632 3.4046 -0.9779

JOB |

Energies

Energy Value Units
SCF Done: -785.743135892 Eh
Zero-point correction 0.272318 Eh
Thermal correction to Energy 0.288061 Eh
Thermal correction to Enthalpy 0.289005 Eh
Thermal correction to Gibbs Free Energy 0.228053 Eh
Sum of electronic and zero-point Energies -785.470818 Eh
Sum of electronic and thermal Energies -785.455075 Eh
Sum of electronic and thermal Enthalpies -785.454131 Eh
Sum of electronic and thermal Free Energies -785.515083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7920 1.3535 0.7705 4.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5214 -98.4372 -109.8954 -7.2584 -4.2643 0.0860

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