GENERAL INFO

Title: 000279008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.836024332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7724 3.4441 -0.7883 4.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4221 -132.9482 -123.8656 1.9822 -6.9912 -3.0825

JOB |

Energies

Energy Value Units
SCF Done: -934.836005185 Eh
Zero-point correction 0.257880 Eh
Thermal correction to Energy 0.275200 Eh
Thermal correction to Enthalpy 0.276144 Eh
Thermal correction to Gibbs Free Energy 0.211529 Eh
Sum of electronic and zero-point Energies -934.578126 Eh
Sum of electronic and thermal Energies -934.560805 Eh
Sum of electronic and thermal Enthalpies -934.559861 Eh
Sum of electronic and thermal Free Energies -934.624476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7777 -3.5223 0.2178 4.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0129 -131.5485 -125.1428 -2.6765 6.1559 -4.3479

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