GENERAL INFO

Title: 000255461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.640391174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1475 -4.9913 1.0132 5.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2096 -113.1787 -102.8988 -3.6138 9.3481 -9.2056

JOB |

Energies

Energy Value Units
SCF Done: -747.640424224 Eh
Zero-point correction 0.263767 Eh
Thermal correction to Energy 0.280128 Eh
Thermal correction to Enthalpy 0.281072 Eh
Thermal correction to Gibbs Free Energy 0.217248 Eh
Sum of electronic and zero-point Energies -747.376657 Eh
Sum of electronic and thermal Energies -747.360296 Eh
Sum of electronic and thermal Enthalpies -747.359352 Eh
Sum of electronic and thermal Free Energies -747.423177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -5.0338 -0.7880 5.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5457 -106.6886 -110.5601 -5.6017 7.3984 -10.3727

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