GENERAL INFO

Title: 000007174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3015
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: -593.322262396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1657 -3.0109 -0.0019 4.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6790 -77.1208 -80.8349 0.5181 -0.0022 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -593.322262077 Eh
Zero-point correction 0.212250 Eh
Thermal correction to Energy 0.225613 Eh
Thermal correction to Enthalpy 0.226557 Eh
Thermal correction to Gibbs Free Energy 0.171289 Eh
Sum of electronic and zero-point Energies -593.110012 Eh
Sum of electronic and thermal Energies -593.096649 Eh
Sum of electronic and thermal Enthalpies -593.095705 Eh
Sum of electronic and thermal Free Energies -593.150973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1645 -3.0121 0.0018 4.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7561 -77.3406 -80.8349 0.8548 -0.0139 0.0018

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