GENERAL INFO

Title: 000009695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.616862019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5598 -4.5739 0.0126 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0500 -99.6597 -109.7318 -6.8332 0.0608 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -783.616863957 Eh
Zero-point correction 0.241426 Eh
Thermal correction to Energy 0.255929 Eh
Thermal correction to Enthalpy 0.256873 Eh
Thermal correction to Gibbs Free Energy 0.199803 Eh
Sum of electronic and zero-point Energies -783.375438 Eh
Sum of electronic and thermal Energies -783.360935 Eh
Sum of electronic and thermal Enthalpies -783.359991 Eh
Sum of electronic and thermal Free Energies -783.417061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5686 4.5728 0.0119 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1110 -99.4918 -109.7318 -6.4524 -0.0628 -0.0089

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