GENERAL INFO

Title: 000004348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -480.066225261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9936 0.0417 -1.1300 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5256 -62.8256 -65.4081 4.6530 -8.3687 1.3156

JOB |

Energies

Energy Value Units
SCF Done: -480.066196931 Eh
Zero-point correction 0.202707 Eh
Thermal correction to Energy 0.213954 Eh
Thermal correction to Enthalpy 0.214898 Eh
Thermal correction to Gibbs Free Energy 0.163995 Eh
Sum of electronic and zero-point Energies -479.863490 Eh
Sum of electronic and thermal Energies -479.852243 Eh
Sum of electronic and thermal Enthalpies -479.851298 Eh
Sum of electronic and thermal Free Energies -479.902202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0000 -0.5960 0.9543 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5070 -62.3959 -66.4024 0.5430 -9.5771 0.3549

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