GENERAL INFO

Title: 000213753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.367448950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6787 1.4046 2.7459 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1602 -99.1058 -111.6925 -5.2884 17.1653 -3.0492

JOB |

Energies

Energy Value Units
SCF Done: -788.367436231 Eh
Zero-point correction 0.329784 Eh
Thermal correction to Energy 0.348336 Eh
Thermal correction to Enthalpy 0.349280 Eh
Thermal correction to Gibbs Free Energy 0.281885 Eh
Sum of electronic and zero-point Energies -788.037653 Eh
Sum of electronic and thermal Energies -788.019100 Eh
Sum of electronic and thermal Enthalpies -788.018156 Eh
Sum of electronic and thermal Free Energies -788.085551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5363 -1.6206 2.7619 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2767 -97.7238 -111.6305 -4.2117 -16.5490 4.4324

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