GENERAL INFO

Title: 000281506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.463872098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2254 0.1966 -0.2956 4.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1992 -65.7748 -76.8537 -6.8678 8.1388 -1.4124

JOB |

Energies

Energy Value Units
SCF Done: -556.463906190 Eh
Zero-point correction 0.229680 Eh
Thermal correction to Energy 0.241644 Eh
Thermal correction to Enthalpy 0.242588 Eh
Thermal correction to Gibbs Free Energy 0.192833 Eh
Sum of electronic and zero-point Energies -556.234226 Eh
Sum of electronic and thermal Energies -556.222262 Eh
Sum of electronic and thermal Enthalpies -556.221318 Eh
Sum of electronic and thermal Free Energies -556.271073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2085 0.3281 0.4007 4.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3685 -66.2159 -77.2852 7.2801 8.3086 0.9653

Report data Creative Commons License
This HTML file Creative Commons License