GENERAL INFO

Title: 000221177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129853
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: -784.568599894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6117 0.1388 1.5429 2.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1288 -92.3749 -111.4256 -11.7395 -2.6575 -0.1977

JOB |

Energies

Energy Value Units
SCF Done: -784.568600398 Eh
Zero-point correction 0.250691 Eh
Thermal correction to Energy 0.265353 Eh
Thermal correction to Enthalpy 0.266298 Eh
Thermal correction to Gibbs Free Energy 0.208828 Eh
Sum of electronic and zero-point Energies -784.317909 Eh
Sum of electronic and thermal Energies -784.303247 Eh
Sum of electronic and thermal Enthalpies -784.302303 Eh
Sum of electronic and thermal Free Energies -784.359772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6014 -0.6958 1.3957 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3051 -99.2312 -111.3501 -10.7675 -5.3999 2.2391

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