GENERAL INFO

Title: 000157033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 2
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: -859.673934481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2682 -2.6593 0.3351 2.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8487 -98.3513 -123.1619 -1.3367 1.8625 2.4034

JOB |

Energies

Energy Value Units
SCF Done: -859.673933710 Eh
Zero-point correction 0.253499 Eh
Thermal correction to Energy 0.269307 Eh
Thermal correction to Enthalpy 0.270251 Eh
Thermal correction to Gibbs Free Energy 0.210554 Eh
Sum of electronic and zero-point Energies -859.420434 Eh
Sum of electronic and thermal Energies -859.404627 Eh
Sum of electronic and thermal Enthalpies -859.403683 Eh
Sum of electronic and thermal Free Energies -859.463379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2628 -2.6644 -0.3151 2.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4644 -98.4546 -123.1414 1.6948 1.8706 -2.5545

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