GENERAL INFO

Title: 000182808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113738
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: -841.005834485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2674 -2.0335 0.1169 2.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9405 -118.9777 -118.9485 -12.6024 -6.2662 0.7177

JOB |

Energies

Energy Value Units
SCF Done: -841.005775215 Eh
Zero-point correction 0.291203 Eh
Thermal correction to Energy 0.306470 Eh
Thermal correction to Enthalpy 0.307414 Eh
Thermal correction to Gibbs Free Energy 0.248713 Eh
Sum of electronic and zero-point Energies -840.714572 Eh
Sum of electronic and thermal Energies -840.699305 Eh
Sum of electronic and thermal Enthalpies -840.698361 Eh
Sum of electronic and thermal Free Energies -840.757063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3176 -1.9795 -0.3092 2.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4169 -118.5975 -119.5307 13.8796 -4.0746 -0.2166

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