GENERAL INFO

Title: 000244033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.722994232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3690 0.7555 5.2666 5.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0323 -91.2173 -116.5165 8.7843 -10.9369 6.3815

JOB |

Energies

Energy Value Units
SCF Done: -801.722965715 Eh
Zero-point correction 0.259630 Eh
Thermal correction to Energy 0.275496 Eh
Thermal correction to Enthalpy 0.276440 Eh
Thermal correction to Gibbs Free Energy 0.213548 Eh
Sum of electronic and zero-point Energies -801.463336 Eh
Sum of electronic and thermal Energies -801.447470 Eh
Sum of electronic and thermal Enthalpies -801.446526 Eh
Sum of electronic and thermal Free Energies -801.509418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0969 1.8735 -5.1007 5.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0773 -105.6684 -108.6775 -12.0363 3.2728 13.5317

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