GENERAL INFO

Title: 000265660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O
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: -993.186801194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3599 2.2061 2.6572 3.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6938 -127.4345 -140.2519 13.3390 19.9638 7.5793

JOB |

Energies

Energy Value Units
SCF Done: -993.186748519 Eh
Zero-point correction 0.309692 Eh
Thermal correction to Energy 0.329088 Eh
Thermal correction to Enthalpy 0.330032 Eh
Thermal correction to Gibbs Free Energy 0.260304 Eh
Sum of electronic and zero-point Energies -992.877056 Eh
Sum of electronic and thermal Energies -992.857661 Eh
Sum of electronic and thermal Enthalpies -992.856717 Eh
Sum of electronic and thermal Free Energies -992.926445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2241 -2.9733 1.8546 3.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4654 -124.2901 -144.7532 18.9955 -14.4861 -1.1966

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