GENERAL INFO

Title: 000271716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.575656395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 0.8462 -0.2907 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6675 -86.6295 -98.1852 -1.0998 -1.0054 2.6985

JOB |

Energies

Energy Value Units
SCF Done: -709.575654554 Eh
Zero-point correction 0.258095 Eh
Thermal correction to Energy 0.273628 Eh
Thermal correction to Enthalpy 0.274573 Eh
Thermal correction to Gibbs Free Energy 0.212350 Eh
Sum of electronic and zero-point Energies -709.317560 Eh
Sum of electronic and thermal Energies -709.302026 Eh
Sum of electronic and thermal Enthalpies -709.301082 Eh
Sum of electronic and thermal Free Energies -709.363305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6195 -0.9458 0.0939 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5099 -88.2186 -96.7035 1.5189 1.5681 4.5392

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