GENERAL INFO

Title: 000116192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 1
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: -841.022200212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3582 -0.1970 3.7204 3.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6205 -103.3979 -118.7144 -3.2922 -1.6241 -8.5280

JOB |

Energies

Energy Value Units
SCF Done: -841.022220976 Eh
Zero-point correction 0.291388 Eh
Thermal correction to Energy 0.306973 Eh
Thermal correction to Enthalpy 0.307917 Eh
Thermal correction to Gibbs Free Energy 0.248890 Eh
Sum of electronic and zero-point Energies -840.730833 Eh
Sum of electronic and thermal Energies -840.715248 Eh
Sum of electronic and thermal Enthalpies -840.714304 Eh
Sum of electronic and thermal Free Energies -840.773331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3974 0.0761 3.7207 3.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3828 -104.1686 -118.4590 -3.5382 1.3169 8.7952

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