GENERAL INFO

Title: 000256594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2
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: -558.809664751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1986 1.4090 -0.3557 1.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6320 -77.2572 -75.1328 -1.3031 -4.3556 -1.8453

JOB |

Energies

Energy Value Units
SCF Done: -558.809633429 Eh
Zero-point correction 0.270786 Eh
Thermal correction to Energy 0.286443 Eh
Thermal correction to Enthalpy 0.287387 Eh
Thermal correction to Gibbs Free Energy 0.224818 Eh
Sum of electronic and zero-point Energies -558.538848 Eh
Sum of electronic and thermal Energies -558.523190 Eh
Sum of electronic and thermal Enthalpies -558.522246 Eh
Sum of electronic and thermal Free Energies -558.584815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 -0.6870 1.2832 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5853 -78.1477 -74.4313 3.9895 1.9960 1.3558

Report data Creative Commons License
This HTML file Creative Commons License