GENERAL INFO

Title: 000287649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.861418336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2001 -1.5753 0.0369 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0260 -100.9502 -107.0140 -2.1570 4.1961 -4.2535

JOB |

Energies

Energy Value Units
SCF Done: -748.861420610 Eh
Zero-point correction 0.288846 Eh
Thermal correction to Energy 0.304261 Eh
Thermal correction to Enthalpy 0.305205 Eh
Thermal correction to Gibbs Free Energy 0.246694 Eh
Sum of electronic and zero-point Energies -748.572575 Eh
Sum of electronic and thermal Energies -748.557160 Eh
Sum of electronic and thermal Enthalpies -748.556216 Eh
Sum of electronic and thermal Free Energies -748.614726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1657 -1.6419 0.0768 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8630 -101.0802 -107.0813 -2.6348 4.5177 -4.1248

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