GENERAL INFO

Title: 000134836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70278
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: -631.087728805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 -1.0576 3.4642 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4508 -80.8651 -91.7550 -2.3506 7.1000 -2.7670

JOB |

Energies

Energy Value Units
SCF Done: -631.087675649 Eh
Zero-point correction 0.203766 Eh
Thermal correction to Energy 0.215804 Eh
Thermal correction to Enthalpy 0.216748 Eh
Thermal correction to Gibbs Free Energy 0.164926 Eh
Sum of electronic and zero-point Energies -630.883910 Eh
Sum of electronic and thermal Energies -630.871871 Eh
Sum of electronic and thermal Enthalpies -630.870927 Eh
Sum of electronic and thermal Free Energies -630.922749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4357 2.4985 2.5860 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9040 -81.6383 -92.0411 -3.2492 -4.0362 -3.4106

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