GENERAL INFO

Title: 000282757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O
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: -838.585784083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9197 3.2985 -1.1568 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2728 -120.1463 -110.5491 1.1646 5.5851 -1.3754

JOB |

Energies

Energy Value Units
SCF Done: -838.585799178 Eh
Zero-point correction 0.243467 Eh
Thermal correction to Energy 0.258175 Eh
Thermal correction to Enthalpy 0.259119 Eh
Thermal correction to Gibbs Free Energy 0.200467 Eh
Sum of electronic and zero-point Energies -838.342332 Eh
Sum of electronic and thermal Energies -838.327624 Eh
Sum of electronic and thermal Enthalpies -838.326680 Eh
Sum of electronic and thermal Free Energies -838.385332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9536 -2.8372 -2.0092 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2259 -119.9270 -110.8692 2.7436 -4.6422 -1.4388

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