GENERAL INFO

Title: 000275799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173266
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: -841.019410579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2389 -1.2919 -0.8501 1.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6528 -109.9833 -111.5296 1.8018 -7.2745 3.2979

JOB |

Energies

Energy Value Units
SCF Done: -841.019505749 Eh
Zero-point correction 0.291554 Eh
Thermal correction to Energy 0.307579 Eh
Thermal correction to Enthalpy 0.308523 Eh
Thermal correction to Gibbs Free Energy 0.247972 Eh
Sum of electronic and zero-point Energies -840.727952 Eh
Sum of electronic and thermal Energies -840.711927 Eh
Sum of electronic and thermal Enthalpies -840.710983 Eh
Sum of electronic and thermal Free Energies -840.771534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0991 -1.4239 -0.8298 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1394 -109.8260 -112.3194 0.8989 -7.6234 2.5452

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