GENERAL INFO

Title: 000013924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -707.177824491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.4794 0.4072 0.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9685 -83.0174 -99.9043 0.6934 -0.2315 -3.1518

JOB |

Energies

Energy Value Units
SCF Done: -707.177822960 Eh
Zero-point correction 0.215493 Eh
Thermal correction to Energy 0.228373 Eh
Thermal correction to Enthalpy 0.229317 Eh
Thermal correction to Gibbs Free Energy 0.176453 Eh
Sum of electronic and zero-point Energies -706.962330 Eh
Sum of electronic and thermal Energies -706.949450 Eh
Sum of electronic and thermal Enthalpies -706.948506 Eh
Sum of electronic and thermal Free Energies -707.001370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 -0.4789 -0.4078 0.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9734 -82.9537 -99.9136 -0.7244 0.0700 -3.1028

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