GENERAL INFO

Title: 000296323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.095864230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5377 -2.9270 0.1808 2.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8199 -56.1645 -71.1275 0.4297 0.2446 -1.2560

JOB |

Energies

Energy Value Units
SCF Done: -480.095846690 Eh
Zero-point correction 0.201227 Eh
Thermal correction to Energy 0.213178 Eh
Thermal correction to Enthalpy 0.214122 Eh
Thermal correction to Gibbs Free Energy 0.163755 Eh
Sum of electronic and zero-point Energies -479.894619 Eh
Sum of electronic and thermal Energies -479.882669 Eh
Sum of electronic and thermal Enthalpies -479.881724 Eh
Sum of electronic and thermal Free Energies -479.932091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3802 -2.9572 -0.0075 2.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7738 -55.9261 -71.2316 -0.8245 -0.0185 0.0157

Report data Creative Commons License
This HTML file Creative Commons License