GENERAL INFO

Title: 000251744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154776
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: -480.028020164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8681 0.0528 0.1890 0.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9293 -69.1346 -61.6975 -1.4549 -0.9689 1.7364

JOB |

Energies

Energy Value Units
SCF Done: -480.027983449 Eh
Zero-point correction 0.201353 Eh
Thermal correction to Energy 0.211839 Eh
Thermal correction to Enthalpy 0.212784 Eh
Thermal correction to Gibbs Free Energy 0.164003 Eh
Sum of electronic and zero-point Energies -479.826630 Eh
Sum of electronic and thermal Energies -479.816144 Eh
Sum of electronic and thermal Enthalpies -479.815200 Eh
Sum of electronic and thermal Free Energies -479.863981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8885 -0.0373 0.0470 0.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7778 -63.2395 -67.0478 1.2618 -1.9359 -3.9703

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