GENERAL INFO

Title: 000213906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128256
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: -748.866416336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 1.9658 -0.9109 2.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5838 -108.2889 -101.2895 -3.8494 1.9884 5.5243

JOB |

Energies

Energy Value Units
SCF Done: -748.866390163 Eh
Zero-point correction 0.288954 Eh
Thermal correction to Energy 0.303835 Eh
Thermal correction to Enthalpy 0.304779 Eh
Thermal correction to Gibbs Free Energy 0.246891 Eh
Sum of electronic and zero-point Energies -748.577436 Eh
Sum of electronic and thermal Energies -748.562556 Eh
Sum of electronic and thermal Enthalpies -748.561611 Eh
Sum of electronic and thermal Free Energies -748.619499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 -2.1227 0.3879 2.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6791 -110.1759 -99.1091 4.2895 -0.9935 3.1872

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