GENERAL INFO

Title: 000218128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129684
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: -748.854482953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1095 -1.2375 -2.2341 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0650 -101.2072 -100.7855 -2.2021 1.2952 -0.7305

JOB |

Energies

Energy Value Units
SCF Done: -748.854491037 Eh
Zero-point correction 0.287253 Eh
Thermal correction to Energy 0.304090 Eh
Thermal correction to Enthalpy 0.305034 Eh
Thermal correction to Gibbs Free Energy 0.240203 Eh
Sum of electronic and zero-point Energies -748.567238 Eh
Sum of electronic and thermal Energies -748.550401 Eh
Sum of electronic and thermal Enthalpies -748.549457 Eh
Sum of electronic and thermal Free Energies -748.614288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 -1.2437 -2.2280 2.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5730 -100.4346 -100.9986 -2.6196 1.2408 -0.6671

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