GENERAL INFO

Title: 000184480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112648
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: -593.309116865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9267 -3.1274 -1.2402 3.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3621 -74.1023 -78.9599 -4.3200 -6.9193 -1.4199

JOB |

Energies

Energy Value Units
SCF Done: -593.309089931 Eh
Zero-point correction 0.212262 Eh
Thermal correction to Energy 0.225576 Eh
Thermal correction to Enthalpy 0.226520 Eh
Thermal correction to Gibbs Free Energy 0.170529 Eh
Sum of electronic and zero-point Energies -593.096828 Eh
Sum of electronic and thermal Energies -593.083514 Eh
Sum of electronic and thermal Enthalpies -593.082570 Eh
Sum of electronic and thermal Free Energies -593.138561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9721 3.2921 0.5515 3.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1332 -74.5228 -78.3782 5.6268 5.9663 -2.2030

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