GENERAL INFO

Title: 000253591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO2
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: -1013.11317124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2555 -5.6594 1.2198 5.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4614 -141.6936 -135.8357 -5.6032 7.2140 3.0360

JOB |

Energies

Energy Value Units
SCF Done: -1013.11322803 Eh
Zero-point correction 0.299242 Eh
Thermal correction to Energy 0.318146 Eh
Thermal correction to Enthalpy 0.319090 Eh
Thermal correction to Gibbs Free Energy 0.250374 Eh
Sum of electronic and zero-point Energies -1012.813986 Eh
Sum of electronic and thermal Energies -1012.795082 Eh
Sum of electronic and thermal Enthalpies -1012.794138 Eh
Sum of electronic and thermal Free Energies -1012.862854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2923 5.7869 -0.0996 5.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8917 -143.7298 -135.3980 4.3821 -5.0027 2.1632

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