GENERAL INFO

Title: 000224119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.557217030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2654 2.3506 -0.0029 3.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1853 -111.5590 -113.3954 13.0016 -0.0115 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -857.557214170 Eh
Zero-point correction 0.224211 Eh
Thermal correction to Energy 0.239674 Eh
Thermal correction to Enthalpy 0.240618 Eh
Thermal correction to Gibbs Free Energy 0.180362 Eh
Sum of electronic and zero-point Energies -857.333004 Eh
Sum of electronic and thermal Energies -857.317540 Eh
Sum of electronic and thermal Enthalpies -857.316596 Eh
Sum of electronic and thermal Free Energies -857.376852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2527 -2.3627 0.0010 3.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8857 -111.6133 -113.3954 13.2113 0.0006 0.0014

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