GENERAL INFO

Title: 000251480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.654624790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1526 2.2995 -0.4672 2.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5066 -77.9323 -72.8551 -2.3674 -0.2479 0.7379

JOB |

Energies

Energy Value Units
SCF Done: -557.654695301 Eh
Zero-point correction 0.252613 Eh
Thermal correction to Energy 0.265665 Eh
Thermal correction to Enthalpy 0.266609 Eh
Thermal correction to Gibbs Free Energy 0.212915 Eh
Sum of electronic and zero-point Energies -557.402083 Eh
Sum of electronic and thermal Energies -557.389031 Eh
Sum of electronic and thermal Enthalpies -557.388086 Eh
Sum of electronic and thermal Free Energies -557.441780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2570 2.2767 0.2650 2.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6718 -77.9784 -72.8643 -2.7641 -1.1104 -0.7814

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