GENERAL INFO

Title: 000297903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO
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: -711.997270883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0687 4.2404 1.1685 6.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3591 -111.5842 -95.7022 19.4685 2.9006 -2.6984

JOB |

Energies

Energy Value Units
SCF Done: -711.997223932 Eh
Zero-point correction 0.302692 Eh
Thermal correction to Energy 0.319812 Eh
Thermal correction to Enthalpy 0.320756 Eh
Thermal correction to Gibbs Free Energy 0.256848 Eh
Sum of electronic and zero-point Energies -711.694532 Eh
Sum of electronic and thermal Energies -711.677412 Eh
Sum of electronic and thermal Enthalpies -711.676468 Eh
Sum of electronic and thermal Free Energies -711.740375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0400 4.4233 -0.2659 6.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7247 -112.5536 -95.2873 -19.9420 -0.9906 -0.7963

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