GENERAL INFO

Title: 000278475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176945
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: -710.802610364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2937 -1.2977 0.0222 1.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4073 -95.7033 -100.9561 5.1736 -0.6539 -0.1880

JOB |

Energies

Energy Value Units
SCF Done: -710.802571560 Eh
Zero-point correction 0.281964 Eh
Thermal correction to Energy 0.297801 Eh
Thermal correction to Enthalpy 0.298745 Eh
Thermal correction to Gibbs Free Energy 0.235004 Eh
Sum of electronic and zero-point Energies -710.520608 Eh
Sum of electronic and thermal Energies -710.504771 Eh
Sum of electronic and thermal Enthalpies -710.503827 Eh
Sum of electronic and thermal Free Energies -710.567568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3411 1.0934 -0.6038 1.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1538 -97.2305 -99.8555 4.1813 -1.9901 -2.0453

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