GENERAL INFO

Title: 000288623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -823.983535507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6083 -1.1167 0.9360 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0143 -93.2162 -115.3076 2.6944 1.4722 -9.4633

JOB |

Energies

Energy Value Units
SCF Done: -823.983534383 Eh
Zero-point correction 0.292401 Eh
Thermal correction to Energy 0.309506 Eh
Thermal correction to Enthalpy 0.310450 Eh
Thermal correction to Gibbs Free Energy 0.246126 Eh
Sum of electronic and zero-point Energies -823.691133 Eh
Sum of electronic and thermal Energies -823.674028 Eh
Sum of electronic and thermal Enthalpies -823.673084 Eh
Sum of electronic and thermal Free Energies -823.737408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6272 -1.2460 0.6862 2.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7716 -89.7906 -118.4383 2.2728 2.8141 -2.5041

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