GENERAL INFO

Title: 000298594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.808866804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3202 -4.3075 0.9208 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2409 -112.6192 -95.9282 1.8167 0.5456 7.0823

JOB |

Energies

Energy Value Units
SCF Done: -710.808876625 Eh
Zero-point correction 0.285209 Eh
Thermal correction to Energy 0.298989 Eh
Thermal correction to Enthalpy 0.299933 Eh
Thermal correction to Gibbs Free Energy 0.241834 Eh
Sum of electronic and zero-point Energies -710.523667 Eh
Sum of electronic and thermal Energies -710.509888 Eh
Sum of electronic and thermal Enthalpies -710.508944 Eh
Sum of electronic and thermal Free Energies -710.567042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 -4.4083 -0.2724 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7063 -113.9197 -94.1527 -2.9600 0.5524 -4.1794

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