GENERAL INFO

Title: 000245504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.341467024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5772 -2.1622 -1.6853 3.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7981 -106.5039 -95.4919 -9.4694 -3.7706 -4.7467

JOB |

Energies

Energy Value Units
SCF Done: -744.341464534 Eh
Zero-point correction 0.215266 Eh
Thermal correction to Energy 0.228400 Eh
Thermal correction to Enthalpy 0.229344 Eh
Thermal correction to Gibbs Free Energy 0.174288 Eh
Sum of electronic and zero-point Energies -744.126199 Eh
Sum of electronic and thermal Energies -744.113065 Eh
Sum of electronic and thermal Enthalpies -744.112121 Eh
Sum of electronic and thermal Free Energies -744.167177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5645 -2.5466 1.0465 3.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7324 -108.1961 -93.8029 9.9747 -1.0642 1.1884

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