GENERAL INFO

Title: 000099708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 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: -710.794667581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4025 0.5594 1.0122 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7983 -93.9348 -99.3095 -4.4160 -7.6144 -7.2697

JOB |

Energies

Energy Value Units
SCF Done: -710.794703024 Eh
Zero-point correction 0.282082 Eh
Thermal correction to Energy 0.297722 Eh
Thermal correction to Enthalpy 0.298666 Eh
Thermal correction to Gibbs Free Energy 0.238198 Eh
Sum of electronic and zero-point Energies -710.512621 Eh
Sum of electronic and thermal Energies -710.496981 Eh
Sum of electronic and thermal Enthalpies -710.496037 Eh
Sum of electronic and thermal Free Energies -710.556505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4731 -0.3677 -1.0678 1.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5348 -90.8366 -103.5669 1.7054 8.5393 -5.0561

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