GENERAL INFO

Title: 000283682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.361436506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4209 -0.3864 0.0005 2.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1820 -114.3699 -100.3196 -3.1385 0.0078 0.0254

JOB |

Energies

Energy Value Units
SCF Done: -782.361427122 Eh
Zero-point correction 0.219008 Eh
Thermal correction to Energy 0.233137 Eh
Thermal correction to Enthalpy 0.234081 Eh
Thermal correction to Gibbs Free Energy 0.177317 Eh
Sum of electronic and zero-point Energies -782.142419 Eh
Sum of electronic and thermal Energies -782.128290 Eh
Sum of electronic and thermal Enthalpies -782.127346 Eh
Sum of electronic and thermal Free Energies -782.184111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4318 -0.3105 0.0002 2.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9132 -114.5479 -100.3196 -1.8031 0.0026 -0.0041

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