GENERAL INFO

Title: 000256672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO2
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: -859.705620860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 0.7748 0.1402 2.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4953 -117.8270 -118.2225 -7.0850 -1.8017 -3.8573

JOB |

Energies

Energy Value Units
SCF Done: -859.705601815 Eh
Zero-point correction 0.251929 Eh
Thermal correction to Energy 0.267967 Eh
Thermal correction to Enthalpy 0.268911 Eh
Thermal correction to Gibbs Free Energy 0.205836 Eh
Sum of electronic and zero-point Energies -859.453673 Eh
Sum of electronic and thermal Energies -859.437635 Eh
Sum of electronic and thermal Enthalpies -859.436691 Eh
Sum of electronic and thermal Free Energies -859.499766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2489 -0.7862 0.1712 2.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0539 -117.6126 -118.5637 -6.6899 2.1505 3.8408

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