GENERAL INFO

Title: 000272112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO
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: -784.561900791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4761 1.7253 -0.0111 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4518 -94.9040 -115.3632 -2.2430 -0.0049 0.0433

JOB |

Energies

Energy Value Units
SCF Done: -784.561900673 Eh
Zero-point correction 0.250019 Eh
Thermal correction to Energy 0.264973 Eh
Thermal correction to Enthalpy 0.265917 Eh
Thermal correction to Gibbs Free Energy 0.207768 Eh
Sum of electronic and zero-point Energies -784.311882 Eh
Sum of electronic and thermal Energies -784.296928 Eh
Sum of electronic and thermal Enthalpies -784.295984 Eh
Sum of electronic and thermal Free Energies -784.354133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4811 -1.7153 0.0001 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4354 -94.8932 -115.3633 -2.1789 0.0019 0.0008

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