GENERAL INFO

Title: 000282269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191387
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: -748.863572976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2065 1.9584 0.1531 7.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1202 -98.7748 -100.5703 -2.8820 0.7650 -3.5501

JOB |

Energies

Energy Value Units
SCF Done: -748.863555021 Eh
Zero-point correction 0.287410 Eh
Thermal correction to Energy 0.303893 Eh
Thermal correction to Enthalpy 0.304837 Eh
Thermal correction to Gibbs Free Energy 0.241045 Eh
Sum of electronic and zero-point Energies -748.576145 Eh
Sum of electronic and thermal Energies -748.559662 Eh
Sum of electronic and thermal Enthalpies -748.558718 Eh
Sum of electronic and thermal Free Energies -748.622510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1061 2.0831 -0.9778 7.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8374 -97.2664 -103.1903 5.6764 -1.5696 2.1744

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