GENERAL INFO

Title: 000298981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.867466457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3054 -1.1665 -5.3626 5.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4753 -127.4266 -130.5008 -2.4536 -9.0779 -7.3467

JOB |

Energies

Energy Value Units
SCF Done: -899.867462846 Eh
Zero-point correction 0.287306 Eh
Thermal correction to Energy 0.305742 Eh
Thermal correction to Enthalpy 0.306686 Eh
Thermal correction to Gibbs Free Energy 0.239354 Eh
Sum of electronic and zero-point Energies -899.580156 Eh
Sum of electronic and thermal Energies -899.561721 Eh
Sum of electronic and thermal Enthalpies -899.560777 Eh
Sum of electronic and thermal Free Energies -899.628109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4444 4.2676 -3.3539 5.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4441 -123.4672 -134.5896 6.2580 -4.6636 5.9575

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