GENERAL INFO

Title: 000253612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155590
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: -899.876176884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5182 0.1719 -2.9333 2.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5886 -120.3476 -124.8431 -7.4247 -1.0939 5.9799

JOB |

Energies

Energy Value Units
SCF Done: -899.876198710 Eh
Zero-point correction 0.287545 Eh
Thermal correction to Energy 0.305502 Eh
Thermal correction to Enthalpy 0.306447 Eh
Thermal correction to Gibbs Free Energy 0.239023 Eh
Sum of electronic and zero-point Energies -899.588654 Eh
Sum of electronic and thermal Energies -899.570696 Eh
Sum of electronic and thermal Enthalpies -899.569752 Eh
Sum of electronic and thermal Free Energies -899.637176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7048 -0.3793 2.8742 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6298 -119.5211 -127.0650 6.0487 -1.8484 -5.4515

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