GENERAL INFO

Title: 000282141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2
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: -555.187320615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 1.0430 2.3629 2.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0001 -68.8996 -71.4494 6.8531 4.1061 -2.1560

JOB |

Energies

Energy Value Units
SCF Done: -555.187287646 Eh
Zero-point correction 0.204945 Eh
Thermal correction to Energy 0.217358 Eh
Thermal correction to Enthalpy 0.218302 Eh
Thermal correction to Gibbs Free Energy 0.165716 Eh
Sum of electronic and zero-point Energies -554.982343 Eh
Sum of electronic and thermal Energies -554.969930 Eh
Sum of electronic and thermal Enthalpies -554.968986 Eh
Sum of electronic and thermal Free Energies -555.021571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5335 -1.5192 2.0419 2.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8861 -69.9972 -69.8313 7.4850 -2.5403 1.9993

Report data Creative Commons License
This HTML file Creative Commons License