GENERAL INFO

Title: 000224080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131269
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: -993.270893221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7853 0.0076 -2.9482 3.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6052 -128.1937 -142.9324 -11.1619 -22.7980 3.9911

JOB |

Energies

Energy Value Units
SCF Done: -993.270904147 Eh
Zero-point correction 0.310946 Eh
Thermal correction to Energy 0.329683 Eh
Thermal correction to Enthalpy 0.330628 Eh
Thermal correction to Gibbs Free Energy 0.262475 Eh
Sum of electronic and zero-point Energies -992.959958 Eh
Sum of electronic and thermal Energies -992.941221 Eh
Sum of electronic and thermal Enthalpies -992.940277 Eh
Sum of electronic and thermal Free Energies -993.008429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8255 -0.4199 2.9068 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6295 -129.3464 -144.1515 12.8074 -20.1343 -0.0354

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