GENERAL INFO

Title: 000174494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 1
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: -784.453674062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9482 0.5204 0.5573 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9313 -96.0316 -112.5654 4.9899 -4.8152 -0.2010

JOB |

Energies

Energy Value Units
SCF Done: -784.453668175 Eh
Zero-point correction 0.250158 Eh
Thermal correction to Energy 0.264015 Eh
Thermal correction to Enthalpy 0.264960 Eh
Thermal correction to Gibbs Free Energy 0.209638 Eh
Sum of electronic and zero-point Energies -784.203510 Eh
Sum of electronic and thermal Energies -784.189653 Eh
Sum of electronic and thermal Enthalpies -784.188709 Eh
Sum of electronic and thermal Free Energies -784.244030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9554 0.4478 0.5692 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0616 -96.1763 -112.5751 5.5506 -4.6889 0.1056

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