GENERAL INFO

Title: 000219962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO
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: -783.380237464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 0.2386 -0.0001 1.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8260 -85.3707 -116.4782 -10.1729 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -783.380282767 Eh
Zero-point correction 0.229524 Eh
Thermal correction to Energy 0.242960 Eh
Thermal correction to Enthalpy 0.243904 Eh
Thermal correction to Gibbs Free Energy 0.189721 Eh
Sum of electronic and zero-point Energies -783.150759 Eh
Sum of electronic and thermal Energies -783.137323 Eh
Sum of electronic and thermal Enthalpies -783.136379 Eh
Sum of electronic and thermal Free Energies -783.190561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3798 0.1976 0.0001 1.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3489 -85.9958 -116.4790 10.7455 -0.0001 -0.0003

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