GENERAL INFO

Title: 000184423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 3
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: -934.807689705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 1.2325 1.8444 2.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5004 -119.4073 -116.9470 2.2476 -3.3384 10.8216

JOB |

Energies

Energy Value Units
SCF Done: -934.807687552 Eh
Zero-point correction 0.256416 Eh
Thermal correction to Energy 0.273903 Eh
Thermal correction to Enthalpy 0.274847 Eh
Thermal correction to Gibbs Free Energy 0.207552 Eh
Sum of electronic and zero-point Energies -934.551271 Eh
Sum of electronic and thermal Energies -934.533785 Eh
Sum of electronic and thermal Enthalpies -934.532840 Eh
Sum of electronic and thermal Free Energies -934.600135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 -2.2191 0.5178 2.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5183 -106.6579 -128.9928 0.5676 4.0835 -1.5853

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