GENERAL INFO

Title: 000200283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120253
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: -707.246900008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8759 2.5563 -1.2075 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8014 -97.1514 -99.1155 -2.2730 -1.8697 -2.4643

JOB |

Energies

Energy Value Units
SCF Done: -707.246909455 Eh
Zero-point correction 0.216563 Eh
Thermal correction to Energy 0.229314 Eh
Thermal correction to Enthalpy 0.230258 Eh
Thermal correction to Gibbs Free Energy 0.176545 Eh
Sum of electronic and zero-point Energies -707.030347 Eh
Sum of electronic and thermal Energies -707.017596 Eh
Sum of electronic and thermal Enthalpies -707.016652 Eh
Sum of electronic and thermal Free Energies -707.070365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8264 2.8585 0.0579 3.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7445 -95.4036 -100.8288 1.5137 -1.6808 1.0050

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