GENERAL INFO

Title: 000224461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131003
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: -748.882931842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 2.2500 3.2385 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2908 -104.0349 -106.7012 0.0007 -0.0090 2.2816

JOB |

Energies

Energy Value Units
SCF Done: -748.882991914 Eh
Zero-point correction 0.288485 Eh
Thermal correction to Energy 0.304669 Eh
Thermal correction to Enthalpy 0.305613 Eh
Thermal correction to Gibbs Free Energy 0.242449 Eh
Sum of electronic and zero-point Energies -748.594507 Eh
Sum of electronic and thermal Energies -748.578323 Eh
Sum of electronic and thermal Enthalpies -748.577379 Eh
Sum of electronic and thermal Free Energies -748.640543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -3.4907 1.8335 3.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2813 -105.9761 -104.4026 0.0084 0.0026 -2.7921

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