GENERAL INFO

Title: 000277492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O
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: -841.016970238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4114 -2.0403 2.9150 5.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0321 -120.8883 -121.5531 -13.4636 -6.0233 14.5325

JOB |

Energies

Energy Value Units
SCF Done: -841.017070112 Eh
Zero-point correction 0.285935 Eh
Thermal correction to Energy 0.304385 Eh
Thermal correction to Enthalpy 0.305330 Eh
Thermal correction to Gibbs Free Energy 0.237069 Eh
Sum of electronic and zero-point Energies -840.731135 Eh
Sum of electronic and thermal Energies -840.712685 Eh
Sum of electronic and thermal Enthalpies -840.711741 Eh
Sum of electronic and thermal Free Energies -840.780001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9466 -1.2894 2.4485 5.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7218 -137.4311 -114.8384 3.9708 15.5079 -0.6486

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