GENERAL INFO

Title: 000037050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.301796231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7192 -3.0355 -3.0585 5.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6824 -73.3007 -80.4281 -1.4718 12.1155 -1.9933

JOB |

Energies

Energy Value Units
SCF Done: -593.301767415 Eh
Zero-point correction 0.211716 Eh
Thermal correction to Energy 0.225108 Eh
Thermal correction to Enthalpy 0.226052 Eh
Thermal correction to Gibbs Free Energy 0.169186 Eh
Sum of electronic and zero-point Energies -593.090052 Eh
Sum of electronic and thermal Energies -593.076659 Eh
Sum of electronic and thermal Enthalpies -593.075715 Eh
Sum of electronic and thermal Free Energies -593.132581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8959 1.5339 3.9015 5.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2945 -73.2175 -80.5811 6.1808 -10.9387 0.6573

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