GENERAL INFO

Title: 000051983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34193
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: -840.966629131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 -1.7687 -4.3624 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3103 -107.3963 -118.1113 17.3605 11.8639 -12.3459

JOB |

Energies

Energy Value Units
SCF Done: -840.966580980 Eh
Zero-point correction 0.284848 Eh
Thermal correction to Energy 0.303305 Eh
Thermal correction to Enthalpy 0.304249 Eh
Thermal correction to Gibbs Free Energy 0.235134 Eh
Sum of electronic and zero-point Energies -840.681733 Eh
Sum of electronic and thermal Energies -840.663276 Eh
Sum of electronic and thermal Enthalpies -840.662332 Eh
Sum of electronic and thermal Free Energies -840.731447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3778 1.9926 4.2633 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7599 -110.4743 -116.6917 -19.5369 -10.4604 -12.6542

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