GENERAL INFO

Title: 000274344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169959
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: -748.896258636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4011 1.0757 3.3622 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1357 -112.8871 -100.3522 -1.0110 -5.6237 -7.9629

JOB |

Energies

Energy Value Units
SCF Done: -748.896156642 Eh
Zero-point correction 0.288212 Eh
Thermal correction to Energy 0.304714 Eh
Thermal correction to Enthalpy 0.305658 Eh
Thermal correction to Gibbs Free Energy 0.242658 Eh
Sum of electronic and zero-point Energies -748.607944 Eh
Sum of electronic and thermal Energies -748.591442 Eh
Sum of electronic and thermal Enthalpies -748.590498 Eh
Sum of electronic and thermal Free Energies -748.653499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 -1.1024 -3.3756 3.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0012 -112.4497 -98.7279 3.0079 6.6019 -6.8340

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