GENERAL INFO

Title: 000067113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.140189091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4375 -1.7247 0.1893 2.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1155 -65.8137 -75.5384 -3.4431 -1.1855 -0.0934

JOB |

Energies

Energy Value Units
SCF Done: -518.140192135 Eh
Zero-point correction 0.209930 Eh
Thermal correction to Energy 0.220890 Eh
Thermal correction to Enthalpy 0.221834 Eh
Thermal correction to Gibbs Free Energy 0.173507 Eh
Sum of electronic and zero-point Energies -517.930262 Eh
Sum of electronic and thermal Energies -517.919303 Eh
Sum of electronic and thermal Enthalpies -517.918358 Eh
Sum of electronic and thermal Free Energies -517.966685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4283 1.7340 -0.1733 2.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0458 -65.8871 -75.5521 3.3833 1.0962 -0.0653

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