GENERAL INFO

Title: 000251336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.940137055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 -3.3212 -0.3898 3.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9557 -112.4455 -104.1772 -0.3300 -0.4655 3.3090

JOB |

Energies

Energy Value Units
SCF Done: -785.940115869 Eh
Zero-point correction 0.284884 Eh
Thermal correction to Energy 0.301165 Eh
Thermal correction to Enthalpy 0.302110 Eh
Thermal correction to Gibbs Free Energy 0.239334 Eh
Sum of electronic and zero-point Energies -785.655232 Eh
Sum of electronic and thermal Energies -785.638950 Eh
Sum of electronic and thermal Enthalpies -785.638006 Eh
Sum of electronic and thermal Free Energies -785.700782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 3.1773 -0.5490 3.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3538 -113.4016 -103.9141 -2.9232 0.1703 -2.8204

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