GENERAL INFO

Title: 000187840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.144826363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3341 0.4418 -0.0033 0.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3643 -71.0733 -94.0882 -9.4065 -0.1471 0.0857

JOB |

Energies

Energy Value Units
SCF Done: -631.144832637 Eh
Zero-point correction 0.204202 Eh
Thermal correction to Energy 0.215518 Eh
Thermal correction to Enthalpy 0.216462 Eh
Thermal correction to Gibbs Free Energy 0.167383 Eh
Sum of electronic and zero-point Energies -630.940631 Eh
Sum of electronic and thermal Energies -630.929315 Eh
Sum of electronic and thermal Enthalpies -630.928370 Eh
Sum of electronic and thermal Free Energies -630.977450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3294 0.4453 -0.0002 0.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2025 -71.3114 -94.0897 -9.5215 -0.0017 0.0000

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