GENERAL INFO

Title: 000080624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50505
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: -480.097691629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4212 -0.4213 -0.0043 1.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8529 -55.5936 -71.1169 3.6232 -0.7113 -0.9103

JOB |

Energies

Energy Value Units
SCF Done: -480.097683037 Eh
Zero-point correction 0.201666 Eh
Thermal correction to Energy 0.213506 Eh
Thermal correction to Enthalpy 0.214450 Eh
Thermal correction to Gibbs Free Energy 0.163964 Eh
Sum of electronic and zero-point Energies -479.896017 Eh
Sum of electronic and thermal Energies -479.884177 Eh
Sum of electronic and thermal Enthalpies -479.883233 Eh
Sum of electronic and thermal Free Energies -479.933719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4111 0.4548 -0.0022 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8954 -55.7804 -71.1846 -3.8197 -0.0071 -0.0102

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