GENERAL INFO

Title: 000157169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95161
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: -934.822157654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0676 -3.0782 0.5235 5.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5170 -122.8784 -126.5530 -20.1414 2.8363 -0.3360

JOB |

Energies

Energy Value Units
SCF Done: -934.822188617 Eh
Zero-point correction 0.255878 Eh
Thermal correction to Energy 0.273483 Eh
Thermal correction to Enthalpy 0.274427 Eh
Thermal correction to Gibbs Free Energy 0.208708 Eh
Sum of electronic and zero-point Energies -934.566311 Eh
Sum of electronic and thermal Energies -934.548706 Eh
Sum of electronic and thermal Enthalpies -934.547761 Eh
Sum of electronic and thermal Free Energies -934.613481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1255 3.0454 0.0001 5.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0868 -121.9074 -126.5706 -21.3877 0.1988 0.1138

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