GENERAL INFO

Title: 000260857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O
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: -799.320004434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7473 1.1007 -3.2689 4.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0831 -107.0754 -120.0968 13.9651 -0.3751 7.3592

JOB |

Energies

Energy Value Units
SCF Done: -799.319978231 Eh
Zero-point correction 0.212938 Eh
Thermal correction to Energy 0.228042 Eh
Thermal correction to Enthalpy 0.228986 Eh
Thermal correction to Gibbs Free Energy 0.169934 Eh
Sum of electronic and zero-point Energies -799.107040 Eh
Sum of electronic and thermal Energies -799.091936 Eh
Sum of electronic and thermal Enthalpies -799.090992 Eh
Sum of electronic and thermal Free Energies -799.150044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7351 -1.1666 -3.2561 4.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2719 -108.4562 -120.0415 13.5318 0.6235 -6.5923

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