GENERAL INFO

Title: 000230836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.069946633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5135 2.2931 -0.1721 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2321 -94.4158 -111.2029 5.5593 4.8522 -2.9997

JOB |

Energies

Energy Value Units
SCF Done: -750.069923383 Eh
Zero-point correction 0.308473 Eh
Thermal correction to Energy 0.325715 Eh
Thermal correction to Enthalpy 0.326659 Eh
Thermal correction to Gibbs Free Energy 0.264093 Eh
Sum of electronic and zero-point Energies -749.761450 Eh
Sum of electronic and thermal Energies -749.744208 Eh
Sum of electronic and thermal Enthalpies -749.743264 Eh
Sum of electronic and thermal Free Energies -749.805831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4300 2.3142 0.1014 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6335 -93.5744 -111.4745 -4.7955 5.0547 2.2851

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